11-(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-nonaene

About 11-(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-nonaene

11-(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-nonaene (PubChem CID 168843482) has the molecular formula C104H91BN4 and a molecular weight of 1407.71 g/mol. Its IUPAC name is 11-(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-nonaene.

Molecular Properties

Compound Name	11-(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-nonaene
PubChem CID	168843482
Molecular Formula	C104H91BN4
Molecular Weight	1407.71 g/mol
Exact Mass	1406.73
IUPAC Name	11-(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-nonaene
SMILES	CC(C)(C)c1ccc(-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/C104H91BN4/c1-100(2,3)64-34-32-62(33-35-64)63-52-97-99-98(53-63)109(70-41-45-82-78-29-19-17-25-74(78)76-27-21-23-31-80(76)84(82)59-70)96-61-72(107-93-50-38-67(103(10,11)12)56-87(93)88-57-68(104(13,14)15)39-51-94(88)107)43-47-90(96)105(99)89-46-42-71(106-91-48-36-65(101(4,5)6)54-85(91)86-55-66(102(7,8)9)37-49-92(86)106)60-95(89)108(97)69-40-44-81-77-28-18-16-24-73(77)75-26-20-22-30-79(75)83(81)58-69/h16-61H,1-15H3
InChIKey	ACLHCOVDYGLCQV-UHFFFAOYSA-N
XLogP	27.04
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.71
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 11-(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-nonaene?

The IUPAC name of 11-(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-nonaene (CID 168843482) is 11-(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-nonaene.

What is the SMILES notation for 11-(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-nonaene?

The canonical SMILES for 11-(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-nonaene is CC(C)(C)c1ccc(-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 11-(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-nonaene?

The InChIKey is ACLHCOVDYGLCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H91BN4/c1-100(2,3)64-34-32-62(33-35-64)63-52-97-99-98(53-63)109(70-41-45-82-78-29-19-17-25-74(78)76-27-21-23-31-80(76)84(82)59-70)96-61-72(107-93-50-38-67(103(10,11)12)56-87(93)88-57-68(104(13,14)15)39-51-94(88)107)43-47-90(96)105(99)89-46-42-71(106-91-48-36-65(101(4,5)6)54-85(91)86-55-66(102(7,8)9)37-49-92(86)106)60-95(89)108(97)69-40-44-81-77-28-18-16-24-73(77)75-26-20-22-30-79(75)83(81)58-69/h16-61H,1-15H3.

What are the key properties of 11-(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-nonaene?

11-(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-nonaene has a molecular weight of 1407.71 g/mol, XLogP of 27.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(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-nonaene is sourced from PubChem (CID 168843482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).