29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

C66H38B2N2O3Se — CID 164801864

IUPAC29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3[Se]c3c2c(cc2oc5ccccc5c32)O4)cc1
InChIInChI=1S/C66H38B2N2O3Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-17-34-59(47)74-66-61-45-26-11-16-33-54(45)72-57(61)38-58(73-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67/h1-38H
InChIKeyNMVOAUGLBPCJAP-UHFFFAOYSA-N
MW1007.63 g/mol
LogP11.49
Rot. Bonds4

About 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (PubChem CID 164801864) has the molecular formula C66H38B2N2O3Se and a molecular weight of 1007.63 g/mol. Its IUPAC name is 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

Molecular Properties

Compound Name29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
PubChem CID164801864
Molecular FormulaC66H38B2N2O3Se
Molecular Weight1007.63 g/mol
Exact Mass1008.22
IUPAC Name29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3[Se]c3c2c(cc2oc5ccccc5c32)O4)cc1
InChIInChI=1S/C66H38B2N2O3Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-17-34-59(47)74-66-61-45-26-11-16-33-54(45)72-57(61)38-58(73-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67/h1-38H
InChIKeyNMVOAUGLBPCJAP-UHFFFAOYSA-N
XLogP11.49
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.63
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene with MolForge

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Related Compounds

29-(2,6-diphenylphenyl)-25,42-diphenyl-21,33-dioxa-12-selena-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;29-(2,6-diphenylphenyl)-25,42-diphenyl-12,21,33-trioxa-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;25-(2,6-diphenylphenyl)-12,29,42-triphenyl-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
CID 164955645
25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene
CID 164801766
29-[2,6-bis(3-phenylphenyl)phenyl]-25,42-diphenyl-12,21,33-trioxa-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;29-(2,6-diphenylphenyl)-25,42-diphenyl-21,33-dioxa-12-selena-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;29-(2,6-diphenylphenyl)-42-phenyl-25-(2-phenylphenyl)-21,33-dioxa-12-thia-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
CID 165104829
12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene
CID 164801857
12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
CID 164759997
29-(2,6-diphenylphenyl)-42-phenyl-12,25,33-trioxa-21-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;1-phenoxydibenzoselenophen-3-ol
CID 165044487
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668
25-[2-(4-tert-butylphenyl)phenyl]-12,29,42-triphenyl-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;12,25,42-triphenyl-29-(2-phenylphenyl)-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene;12,25,42-triphenyl-29-[2-(3-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene
CID 165027070
N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
CID 164760130
25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
CID 164801784
29-[2,6-bis(4-tert-butylphenyl)phenyl]-25,42-diphenyl-12,33-dioxa-21-thia-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene;29-[2,6-bis(3-phenylphenyl)phenyl]-21,42-diphenyl-12,25,33-trioxa-21,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;25-(2,6-diphenylphenyl)-21,33-diphenyl-29-(2-phenylphenyl)-12,42-dioxa-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31,34,36,38,40,43,45,47-henicosaene
CID 164998528
12,42-diphenyl-21,25,29,38-tetraoxa-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;12,25,29,42-tetraphenyl-21,38-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30(49),31(39),32,34,36,40,43,45,47-henicosaene;12,25,29,42-tetraphenyl-21,38-diselena-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30(49),31(39),32,34,36,40,43,45,47-henicosaene;12,25,29,42-tetraphenyl-21,38-dithia-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30(49),31(39),32,34,36,40,43,45,47-henicosaene
CID 165097342

Frequently Asked Questions

What is the IUPAC name of 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?
The IUPAC name of 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (CID 164801864) is 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.
What is the SMILES notation for 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?
The canonical SMILES for 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5c3c2cc2oc3ccccc3c52)B2c3ccccc3[Se]c3c2c(cc2oc5ccccc5c32)O4)cc1.
What is the InChIKey of 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?
The InChIKey is NMVOAUGLBPCJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38B2N2O3Se/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-55-49(68-47-30-13-17-34-59(47)74-66-61-45-26-11-16-33-54(45)72-57(61)38-58(73-55)63(66)68)35-48(51)67-46-29-12-14-31-50(46)69(41-23-8-3-9-24-41)65-60-44-25-10-15-32-53(44)71-56(60)37-52(70)62(65)67/h1-38H.
What are the key properties of 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?
29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene has a molecular weight of 1007.63 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(2,6-diphenylphenyl)-42-phenyl-21,25,33-trioxa-12-selena-29,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164801864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).