22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene

C71H72BN3S — CID 174114338

About 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene

22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene (PubChem CID 174114338) has the molecular formula C71H72BN3S and a molecular weight of 1010.26 g/mol. Its IUPAC name is 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene.

Molecular Properties

• Compound Name: 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene
• PubChem CID: 174114338
• Molecular Formula: C71H72BN3S
• Molecular Weight: 1010.26 g/mol
• Exact Mass: 1009.55
• IUPAC Name: 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene
• SMILES: CCCCCc1ccc2c(c1)B1c3c(cc(N4c5ccccc5C5(C)CCCCC45C)c4c5ccc6ccccc6c5n-2c34)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)sc1cc2c(cc13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H72BN3S/c1-11-12-13-20-43-25-32-58-56(37-43)72-64-52(40-60(63-48-31-26-44-21-14-15-22-47(44)65(48)73(58)66(63)64)74-57-24-17-16-23-53(57)70(9)33-18-19-34-71(70,74)10)49-38-50-51-39-54-55(69(7,8)36-35-68(54,5)6)41-61(51)76-62(50)42-59(49)75(72)46-29-27-45(28-30-46)67(2,3)4/h14-17,21-32,37-42H,11-13,18-20,33-36H2,1-10H3
• InChIKey: OYNUFAMKNQQTOQ-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.26
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene?

The IUPAC name of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene (CID 174114338) is 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene.

What is the SMILES notation for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene?

The canonical SMILES for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene is CCCCCc1ccc2c(c1)B1c3c(cc(N4c5ccccc5C5(C)CCCCC45C)c4c5ccc6ccccc6c5n-2c34)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)sc1cc2c(cc13)C(C)(C)CCC2(C)C.

What is the InChIKey of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene?

The InChIKey is OYNUFAMKNQQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H72BN3S/c1-11-12-13-20-43-25-32-58-56(37-43)72-64-52(40-60(63-48-31-26-44-21-14-15-22-47(44)65(48)73(58)66(63)64)74-57-24-17-16-23-53(57)70(9)33-18-19-34-71(70,74)10)49-38-50-51-39-54-55(69(7,8)36-35-68(54,5)6)41-61(51)76-62(50)42-59(49)75(72)46-29-27-45(28-30-46)67(2,3)4/h14-17,21-32,37-42H,11-13,18-20,33-36H2,1-10H3.

What are the key properties of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene?

22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene has a molecular weight of 1010.26 g/mol, XLogP of 18.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-(4-tert-butylphenyl)-10,10,13,13-tetramethyl-38-pentyl-6-thia-2,34-diaza-1-boraundecacyclo[21.17.2.03,19.05,17.07,16.09,14.020,41.024,33.027,32.034,42.035,40]dotetraconta-3(19),4,7,9(14),15,17,20,22,24(33),25,27,29,31,35(40),36,38,41-heptadecaene is sourced from PubChem (CID 174114338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).