6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene

C66H56BN3O2 — CID 169287337

About 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene

6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene (PubChem CID 169287337) has the molecular formula C66H56BN3O2 and a molecular weight of 934.01 g/mol. Its IUPAC name is 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene
• PubChem CID: 169287337
• Molecular Formula: C66H56BN3O2
• Molecular Weight: 934.01 g/mol
• Exact Mass: 933.45
• IUPAC Name: 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc42)-c2cc(C(C)(C)C)cc4c2N3c2cc3c(cc2O4)oc2ccccc23)cc1
• InChI: InChI=1S/C66H56BN3O2/c1-64(2,3)41-24-27-45(28-25-41)69-55-35-42(65(4,5)6)26-30-52(55)67-62-50(31-40(33-57(62)69)39-23-29-47-46-19-13-15-21-53(46)68(54(47)32-39)44-17-11-10-12-18-44)51-34-43(66(7,8)9)36-61-63(51)70(67)56-37-49-48-20-14-16-22-58(48)71-59(49)38-60(56)72-61/h10-38H,1-9H3
• InChIKey: UBHGDDKZQIGXMN-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 33.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene?

The IUPAC name of 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene (CID 169287337) is 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene.

What is the SMILES notation for 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene?

The canonical SMILES for 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc42)-c2cc(C(C)(C)C)cc4c2N3c2cc3c(cc2O4)oc2ccccc23)cc1.

What is the InChIKey of 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene?

The InChIKey is UBHGDDKZQIGXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56BN3O2/c1-64(2,3)41-24-27-45(28-25-41)69-55-35-42(65(4,5)6)26-30-52(55)67-62-50(31-40(33-57(62)69)39-23-29-47-46-19-13-15-21-53(46)68(54(47)32-39)44-17-11-10-12-18-44)51-34-43(66(7,8)9)36-61-63(51)70(67)56-37-49-48-20-14-16-22-58(48)71-59(49)38-60(56)72-61/h10-38H,1-9H3.

What are the key properties of 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene?

6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene has a molecular weight of 934.01 g/mol, XLogP of 17.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17-ditert-butyl-9-(4-tert-butylphenyl)-12-(9-phenylcarbazol-2-yl)-20,24-dioxa-1,9-diaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22,25,27,29,31-pentadecaene is sourced from PubChem (CID 169287337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).