12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene

C56H44N2 — CID 167153491

IUPAC12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1ccc2c3c4c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccc5n5c6cc(C(C)(C)C)ccc6c(c6c7ccccc7n(c2c1)c63)c45
InChIInChI=1S/C56H44N2/c1-55(2,3)36-26-28-42-46(31-36)57-44-23-14-13-20-40(44)49-50-41-27-25-37(56(4,5)6)32-47(41)58-45-29-24-35(30-43(45)52(54(50)58)51(42)53(49)57)48-38(33-16-9-7-10-17-33)21-15-22-39(48)34-18-11-8-12-19-34/h7-32H,1-6H3
InChIKeyWGCGDZCHINIJQS-UHFFFAOYSA-N
MW744.98 g/mol
LogP15.58
Rot. Bonds3

About 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene

12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene (PubChem CID 167153491) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene
PubChem CID167153491
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC Name12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1ccc2c3c4c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccc5n5c6cc(C(C)(C)C)ccc6c(c6c7ccccc7n(c2c1)c63)c45
InChIInChI=1S/C56H44N2/c1-55(2,3)36-26-28-42-46(31-36)57-44-23-14-13-20-40(44)49-50-41-27-25-37(56(4,5)6)32-47(41)58-45-29-24-35(30-43(45)52(54(50)58)51(42)53(49)57)48-38(33-16-9-7-10-17-33)21-15-22-39(48)34-18-11-8-12-19-34/h7-32H,1-6H3
InChIKeyWGCGDZCHINIJQS-UHFFFAOYSA-N
XLogP15.58
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene with MolForge

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Related Compounds

6,21-bis(2,3-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809391
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
5,20-bis(2,4,6-triphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 164809513
12,27-ditert-butyl-5,20-bis(2,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809372
9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene
CID 155399071
12,27-bis(4-tert-butylphenyl)-5,20-di(dibenzofuran-1-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809559
5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene
CID 164998671
9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289642
12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809578
5,21-ditert-butyl-14,30-bis(2-phenylphenyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
CID 172539505
5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809493
5,24-bis(4-tert-butylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene;13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene;13,18,32,37-tetratert-butyl-5,24-bis(4-tert-butylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10(15),11,13,16(40),17,19,21,23,26,29(34),30,32,35(39),36-nonadecaene;13,18,32,37-tetratert-butyl-5,24-dinaphthalen-2-yl-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10(15),11,13,16(40),17,19,21,23,26,29(34),30,32,35(39),36-nonadecaene;13,18,32,37-tetratert-butyl-5,24-diphenyl-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10(15),11,13,16(40),17,19,21,23,26,29(34),30,32,35(39),36-nonadecaene
CID 158172621

Frequently Asked Questions

What is the IUPAC name of 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene?
The IUPAC name of 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene (CID 167153491) is 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene.
What is the SMILES notation for 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene?
The canonical SMILES for 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene is CC(C)(C)c1ccc2c3c4c5cc(-c6c(-c7ccccc7)cccc6-c6ccccc6)ccc5n5c6cc(C(C)(C)C)ccc6c(c6c7ccccc7n(c2c1)c63)c45.
What is the InChIKey of 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene?
The InChIKey is WGCGDZCHINIJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-55(2,3)36-26-28-42-46(31-36)57-44-23-14-13-20-40(44)49-50-41-27-25-37(56(4,5)6)32-47(41)58-45-29-24-35(30-43(45)52(54(50)58)51(42)53(49)57)48-38(33-16-9-7-10-17-33)21-15-22-39(48)34-18-11-8-12-19-34/h7-32H,1-6H3.
What are the key properties of 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene?
12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene has a molecular weight of 744.98 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene is sourced from PubChem (CID 167153491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).