N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine

About N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine

N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine (PubChem CID 174037714) has the molecular formula C67H59BN4 and a molecular weight of 931.05 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine.

Molecular Properties

Compound Name	N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine
PubChem CID	174037714
Molecular Formula	C67H59BN4
Molecular Weight	931.05 g/mol
Exact Mass	930.48
IUPAC Name	N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3C2=C(C3CC=CC=CC3=CC2)N4c2ccccc2)cc1
InChI	InChI=1S/C67H59BN4/c1-66(2,3)46-31-35-50(36-32-46)69(51-37-33-47(34-38-51)67(4,5)6)52-39-41-57-61(42-52)70(48-21-11-8-12-22-48)62-43-53(71-59-28-18-16-26-55(59)56-27-17-19-29-60(56)71)44-63-64(62)68(57)58-40-30-45-20-10-7-15-25-54(45)65(58)72(63)49-23-13-9-14-24-49/h7-24,26-39,41-44,54H,25,40H2,1-6H3
InChIKey	MNYXWYBHADWTRK-UHFFFAOYSA-N
XLogP	16.65
TPSA	14.65 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.05
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine (CID 174037714) is N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3C2=C(C3CC=CC=CC3=CC2)N4c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine?

The InChIKey is MNYXWYBHADWTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59BN4/c1-66(2,3)46-31-35-50(36-32-46)69(51-37-33-47(34-38-51)67(4,5)6)52-39-41-57-61(42-52)70(48-21-11-8-12-22-48)62-43-53(71-59-28-18-16-26-55(59)56-27-17-19-29-60(56)71)44-63-64(62)68(57)58-40-30-45-20-10-7-15-25-54(45)65(58)72(63)49-23-13-9-14-24-49/h7-24,26-39,41-44,54H,25,40H2,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine?

N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine has a molecular weight of 931.05 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-16-carbazol-9-yl-13,19-diphenyl-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),4,6,8,14,16,18(26),20(25),21,23-decaen-22-amine is sourced from PubChem (CID 174037714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).