10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine

C73H67BN4O3 — CID 163498803

About 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine

10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine (PubChem CID 163498803) has the molecular formula C73H67BN4O3 and a molecular weight of 1059.18 g/mol. Its IUPAC name is 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine.

Molecular Properties

• Compound Name: 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine
• PubChem CID: 163498803
• Molecular Formula: C73H67BN4O3
• Molecular Weight: 1059.18 g/mol
• Exact Mass: 1058.53
• IUPAC Name: 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4nc(-c5ccc6oc7ccc(C(C)(C)C)cc7c6c5)oc4N(c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C73H67BN4O3/c1-70(2,3)45-24-28-51(29-25-45)77-59-43-53(76(49-19-15-13-16-20-49)50-21-17-14-18-22-50)30-32-58(59)74-66-60(77)40-48(73(10,11)12)41-61(66)78(52-31-36-65-57(42-52)56-39-47(72(7,8)9)27-35-64(56)80-65)69-67(74)75-68(81-69)44-23-33-62-54(37-44)55-38-46(71(4,5)6)26-34-63(55)79-62/h13-43H,1-12H3
• InChIKey: QNPUXBRGOSKQLI-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 62.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.18
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine?

The IUPAC name of 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine (CID 163498803) is 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine.

What is the SMILES notation for 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine?

The canonical SMILES for 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4nc(-c5ccc6oc7ccc(C(C)(C)C)cc7c6c5)oc4N(c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine?

The InChIKey is QNPUXBRGOSKQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H67BN4O3/c1-70(2,3)45-24-28-51(29-25-45)77-59-43-53(76(49-19-15-13-16-20-49)50-21-17-14-18-22-50)30-32-58(59)74-66-60(77)40-48(73(10,11)12)41-61(66)78(52-31-36-65-57(42-52)56-39-47(72(7,8)9)27-35-64(56)80-65)69-67(74)75-68(81-69)44-23-33-62-54(37-44)55-38-46(71(4,5)6)26-34-63(55)79-62/h13-43H,1-12H3.

What are the key properties of 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine?

10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine has a molecular weight of 1059.18 g/mol, XLogP of 18.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-4,7-bis(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-16-amine is sourced from PubChem (CID 163498803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).