6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

C69H62BN3O — CID 169287277

About 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 169287277) has the molecular formula C69H62BN3O and a molecular weight of 960.09 g/mol. Its IUPAC name is 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• PubChem CID: 169287277
• Molecular Formula: C69H62BN3O
• Molecular Weight: 960.09 g/mol
• Exact Mass: 959.50
• IUPAC Name: 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-4c32)cc1
• InChI: InChI=1S/C69H62BN3O/c1-66(2,3)43-26-29-47(30-27-43)72-59-37-42(41-25-31-49-48-21-16-18-24-56(48)71(58(49)36-41)46-19-13-12-14-20-46)35-51-52-38-45(68(7,8)9)40-61-64(52)73(57-34-28-44(67(4,5)6)39-60(57)74-61)70(63(51)59)55-33-32-54-62(65(55)72)50-22-15-17-23-53(50)69(54,10)11/h12-40H,1-11H3
• InChIKey: LPBBTWFURUVUTN-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.09
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (CID 169287277) is 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-4c32)cc1.

What is the InChIKey of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is LPBBTWFURUVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62BN3O/c1-66(2,3)43-26-29-47(30-27-43)72-59-37-42(41-25-31-49-48-21-16-18-24-56(48)71(58(49)36-41)46-19-13-12-14-20-46)35-51-52-38-45(68(7,8)9)40-61-64(52)73(57-34-28-44(67(4,5)6)39-60(57)74-61)70(63(51)59)55-33-32-54-62(65(55)72)50-22-15-17-23-53(50)69(54,10)11/h12-40H,1-11H3.

What are the key properties of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 960.09 g/mol, XLogP of 17.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 169287277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).