N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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

N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 168843382) has the molecular formula C114H104BN5 and a molecular weight of 1554.93 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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	N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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	168843382
Molecular Formula	C114H104BN5
Molecular Weight	1554.93 g/mol
Exact Mass	1553.84
IUPAC Name	N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c6ccccc6c6ccccc6c5c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc3c4ccccc4c4ccccc4c3c2)cc1
InChI	InChI=1S/C114H104BN5/c1-109(2,3)69-35-43-75(44-36-69)116(76-45-37-70(38-46-76)110(4,5)6)81-67-106-108-107(68-81)120(78-48-52-91-87-32-22-20-28-83(87)85-30-24-26-34-89(85)93(91)64-78)105-66-80(118-102-57-41-73(113(13,14)15)61-96(102)97-62-74(114(16,17)18)42-58-103(97)118)50-54-99(105)115(108)98-53-49-79(117-100-55-39-71(111(7,8)9)59-94(100)95-60-72(112(10,11)12)40-56-101(95)117)65-104(98)119(106)77-47-51-90-86-31-21-19-27-82(86)84-29-23-25-33-88(84)92(90)63-77/h19-68H,1-18H3
InChIKey	NOVOLZKZERMVAV-UHFFFAOYSA-N
XLogP	30.14
TPSA	19.58 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1554.93
LogP ≤ 5	30.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 168843382) is N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c6ccccc6c6ccccc6c5c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 NOVOLZKZERMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H104BN5/c1-109(2,3)69-35-43-75(44-36-69)116(76-45-37-70(38-46-76)110(4,5)6)81-67-106-108-107(68-81)120(78-48-52-91-87-32-22-20-28-83(87)85-30-24-26-34-89(85)93(91)64-78)105-66-80(118-102-57-41-73(113(13,14)15)61-96(102)97-62-74(114(16,17)18)42-58-103(97)118)50-54-99(105)115(108)98-53-49-79(117-100-55-39-71(111(7,8)9)59-94(100)95-60-72(112(10,11)12)40-56-101(95)117)65-104(98)119(106)77-47-51-90-86-31-21-19-27-82(86)84-29-23-25-33-88(84)92(90)63-77/h19-68H,1-18H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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?

N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 1554.93 g/mol, XLogP of 30.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-di(triphenylen-2-yl)-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 168843382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).