37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene

C163H103N5 — CID 162041878

IUPAC37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene
SMILESc1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2cccc3c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2C3)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2n3-c2ccccc2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1
InChIInChI=1S/C60H38N2.C54H34N2.C49H31N/c1-4-12-39(13-5-1)48-32-49-34-50(33-48)43-17-11-15-41(31-43)45-23-27-58-54(36-45)56-38-47(25-29-60(56)62(58)52-20-8-3-9-21-52)46-24-28-59-55(37-46)53-35-44(40-14-10-16-42(49)30-40)22-26-57(53)61(59)51-18-6-2-7-19-51;1-3-16-45(17-4-1)55-51-24-20-41-31-47(51)49-33-43(22-26-53(49)55)44-23-27-54-50(34-44)48-32-42(21-25-52(48)56(54)46-18-5-2-6-19-46)40-15-9-13-38(30-40)36-11-7-10-35(28-36)37-12-8-14-39(41)29-37;1-2-13-43(14-3-1)50-48-21-19-39-29-46(48)47-30-40(20-22-49(47)50)38-16-18-42-26-41-17-15-37(27-44(41)45(42)28-38)35-11-5-9-33(24-35)31-7-4-8-32(23-31)34-10-6-12-36(39)25-34/h1-38H;1-34H;1-25,27-30H,26H2
InChIKeyYXJQOQHAKJSDMP-UHFFFAOYSA-N
MW2131.65 g/mol
LogP44.50
Rot. Bonds6

About 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene

37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene (PubChem CID 162041878) has the molecular formula C163H103N5 and a molecular weight of 2131.65 g/mol. Its IUPAC name is 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene.

Molecular Properties

Compound Name37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene
PubChem CID162041878
Molecular FormulaC163H103N5
Molecular Weight2131.65 g/mol
Exact Mass2129.82
IUPAC Name37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene
SMILESc1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2cccc3c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2C3)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2n3-c2ccccc2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1
InChIInChI=1S/C60H38N2.C54H34N2.C49H31N/c1-4-12-39(13-5-1)48-32-49-34-50(33-48)43-17-11-15-41(31-43)45-23-27-58-54(36-45)56-38-47(25-29-60(56)62(58)52-20-8-3-9-21-52)46-24-28-59-55(37-46)53-35-44(40-14-10-16-42(49)30-40)22-26-57(53)61(59)51-18-6-2-7-19-51;1-3-16-45(17-4-1)55-51-24-20-41-31-47(51)49-33-43(22-26-53(49)55)44-23-27-54-50(34-44)48-32-42(21-25-52(48)56(54)46-18-5-2-6-19-46)40-15-9-13-38(30-40)36-11-7-10-35(28-36)37-12-8-14-39(41)29-37;1-2-13-43(14-3-1)50-48-21-19-39-29-46(48)47-30-40(20-22-49(47)50)38-16-18-42-26-41-17-15-37(27-44(41)45(42)28-38)35-11-5-9-33(24-35)31-7-4-8-32(23-31)34-10-6-12-36(39)25-34/h1-38H;1-34H;1-25,27-30H,26H2
InChIKeyYXJQOQHAKJSDMP-UHFFFAOYSA-N
XLogP44.50
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002131.65
LogP ≤ 544.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene?
The IUPAC name of 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene (CID 162041878) is 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene.
What is the SMILES notation for 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene?
The canonical SMILES for 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene is c1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2cccc3c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2C3)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1.c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2n3-c2ccccc2)c2cccc(c2)c2cccc(c2)c2cccc4c2)cc1.
What is the InChIKey of 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene?
The InChIKey is YXJQOQHAKJSDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2.C54H34N2.C49H31N/c1-4-12-39(13-5-1)48-32-49-34-50(33-48)43-17-11-15-41(31-43)45-23-27-58-54(36-45)56-38-47(25-29-60(56)62(58)52-20-8-3-9-21-52)46-24-28-59-55(37-46)53-35-44(40-14-10-16-42(49)30-40)22-26-57(53)61(59)51-18-6-2-7-19-51;1-3-16-45(17-4-1)55-51-24-20-41-31-47(51)49-33-43(22-26-53(49)55)44-23-27-54-50(34-44)48-32-42(21-25-52(48)56(54)46-18-5-2-6-19-46)40-15-9-13-38(30-40)36-11-7-10-35(28-36)37-12-8-14-39(41)29-37;1-2-13-43(14-3-1)50-48-21-19-39-29-46(48)47-30-40(20-22-49(47)50)38-16-18-42-26-41-17-15-37(27-44(41)45(42)28-38)35-11-5-9-33(24-35)31-7-4-8-32(23-31)34-10-6-12-36(39)25-34/h1-38H;1-34H;1-25,27-30H,26H2.
What are the key properties of 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene?
37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene has a molecular weight of 2131.65 g/mol, XLogP of 44.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 37,42-diphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;37-phenyl-37-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22,24,26(39),27(38),28,30,32(36),33-henicosaene;24,37,42-triphenyl-37,42-diazadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17(40),18,20,22,24,26(39),27,29,31(38),32(36),33-henicosaene is sourced from PubChem (CID 162041878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).