11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole

C75H66BN3O — CID 176626911

About 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole

11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 176626911) has the molecular formula C75H66BN3O and a molecular weight of 1036.18 g/mol. Its IUPAC name is 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 176626911
• Molecular Formula: C75H66BN3O
• Molecular Weight: 1036.18 g/mol
• Exact Mass: 1035.53
• IUPAC Name: 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2ccccc2)cc4N(c2ccc(C(C)(C)C)cc2)c2cc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c4c(c23)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C75H66BN3O/c1-72(2,3)47-29-34-50(35-30-47)77-60-38-33-49(74(7,8)9)41-58(60)76-70-63(77)39-46(45-21-13-12-14-22-45)40-64(70)78(51-36-31-48(32-37-51)73(4,5)6)65-44-62(69-68(71(65)76)54-25-15-18-26-57(54)75(69,10)11)79-59-27-19-16-23-52(59)55-43-67-56(42-61(55)79)53-24-17-20-28-66(53)80-67/h12-44H,1-11H3
• InChIKey: AVMMHGGRKKZFKL-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.18
LogP ≤ 5	18.63
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 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole (CID 176626911) is 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole.

What is the SMILES notation for 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole?

The canonical SMILES for 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2ccccc2)cc4N(c2ccc(C(C)(C)C)cc2)c2cc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c4c(c23)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole?

The InChIKey is AVMMHGGRKKZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66BN3O/c1-72(2,3)47-29-34-50(35-30-47)77-60-38-33-49(74(7,8)9)41-58(60)76-70-63(77)39-46(45-21-13-12-14-22-45)40-64(70)78(51-36-31-48(32-37-51)73(4,5)6)65-44-62(69-68(71(65)76)54-25-15-18-26-57(54)75(69,10)11)79-59-27-19-16-23-52(59)55-43-67-56(42-61(55)79)53-24-17-20-28-66(53)80-67/h12-44H,1-11H3.

What are the key properties of 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole?

11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 1036.18 g/mol, XLogP of 18.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[25-tert-butyl-15,21-bis(4-tert-butylphenyl)-10,10-dimethyl-18-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 176626911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).