4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

About 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 162494565) has the molecular formula C68H68BN3 and a molecular weight of 946.17 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

Compound Name	4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
PubChem CID	162494565
Molecular Formula	C68H68BN3
Molecular Weight	946.17 g/mol
Exact Mass	945.60
IUPAC Name	4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
SMILES	[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3cc(N(c4ccc5ccccc5c4)c4ccccc4-c4ccccc4)cc1c32
InChI	InChI=1S/C68H68BN3/c1-65(2,3)48-27-34-52(35-28-48)71-60-38-31-50(67(7,8)9)41-57(60)69-58-42-51(68(10,11)12)32-39-61(58)72(53-36-29-49(30-37-53)66(4,5)6)63-44-55(43-62(71)64(63)69)70(54-33-26-45-20-16-17-23-47(45)40-54)59-25-19-18-24-56(59)46-21-14-13-15-22-46/h13-44H,1-12H3/i27D,28D,29D,30D,34D,35D,36D,37D
InChIKey	WHYGXTZBPYNFEM-YKUQGCJVSA-N
XLogP	17.25
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.17
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 162494565) is 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3cc(N(c4ccc5ccccc5c4)c4ccccc4-c4ccccc4)cc1c32.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is WHYGXTZBPYNFEM-YKUQGCJVSA-N. The full InChI is InChI=1S/C68H68BN3/c1-65(2,3)48-27-34-52(35-28-48)71-60-38-31-50(67(7,8)9)41-57(60)69-58-42-51(68(10,11)12)32-39-61(58)72(53-36-29-49(30-37-53)66(4,5)6)63-44-55(43-62(71)64(63)69)70(54-33-26-45-20-16-17-23-47(45)40-54)59-25-19-18-24-56(59)46-21-14-13-15-22-46/h13-44H,1-12H3/i27D,28D,29D,30D,34D,35D,36D,37D.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 946.17 g/mol, XLogP of 17.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 162494565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).