6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene

C75H81BN2 — CID 174130972

About 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene (PubChem CID 174130972) has the molecular formula C75H81BN2 and a molecular weight of 1021.30 g/mol. Its IUPAC name is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene
• PubChem CID: 174130972
• Molecular Formula: C75H81BN2
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.65
• IUPAC Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c2cc2ccccc2c5-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n4c25)c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C75H81BN2/c1-70(2,3)50-27-29-62(54(38-50)48-23-11-10-12-24-48)77-64-37-49-25-13-14-26-53(49)65-58-41-52(75-33-17-21-47(45-75)22-18-34-75)40-56-55-39-51(74-31-15-19-46(44-74)20-16-32-74)28-30-63(55)78(68(56)58)76(67(64)65)66-57-42-60-61(43-59(57)73(8,9)69(66)77)72(6,7)36-35-71(60,4)5/h10-14,23-30,37-43,46-47H,15-22,31-36,44-45H2,1-9H3
• InChIKey: XCDGASODJZJWTK-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.30
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene?

The IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene (CID 174130972) is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene.

What is the SMILES notation for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene?

The canonical SMILES for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c2cc2ccccc2c5-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n4c25)c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene?

The InChIKey is XCDGASODJZJWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81BN2/c1-70(2,3)50-27-29-62(54(38-50)48-23-11-10-12-24-48)77-64-37-49-25-13-14-26-53(49)65-58-41-52(75-33-17-21-47(45-75)22-18-34-75)40-56-55-39-51(74-31-15-19-46(44-74)20-16-32-74)28-30-63(55)78(68(56)58)76(67(64)65)66-57-42-60-61(43-59(57)73(8,9)69(66)77)72(6,7)36-35-71(60,4)5/h10-14,23-30,37-43,46-47H,15-22,31-36,44-45H2,1-9H3.

What are the key properties of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene?

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene has a molecular weight of 1021.30 g/mol, XLogP of 19.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-25,25,29,29,32,32-hexamethyl-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,35.028,33.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24(36),26,28(33),34-pentadecaene is sourced from PubChem (CID 174130972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).