5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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

C112H90BN5 — CID 171425573

About 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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

5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425573) has the molecular formula C112H90BN5 and a molecular weight of 1516.80 g/mol. Its IUPAC name is 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: 171425573
• Molecular Formula: C112H90BN5
• Molecular Weight: 1516.80 g/mol
• Exact Mass: 1515.73
• IUPAC Name: 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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: CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21
• InChI: InChI=1S/C112H90BN5/c1-109(2)58-60-111(5,6)94-65-79(40-51-92(94)109)74-36-45-81(46-37-74)114-104-67-83(116-98-33-21-18-30-86(98)89-62-76(42-55-101(89)116)71-24-12-9-13-25-71)49-53-96(104)113-97-54-50-84(117-99-34-22-19-31-87(99)90-63-77(43-56-102(90)117)72-26-14-10-15-27-72)68-105(97)115(82-47-38-75(39-48-82)80-41-52-93-95(66-80)112(7,8)61-59-110(93,3)4)107-70-85(69-106(114)108(107)113)118-100-35-23-20-32-88(100)91-64-78(44-57-103(91)118)73-28-16-11-17-29-73/h9-57,62-70H,58-61H2,1-8H3
• InChIKey: KVPMPIQJZYUEGM-UHFFFAOYSA-N
• XLogP: 28.09
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.80
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425573) is 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21.

What is the InChIKey of 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 KVPMPIQJZYUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H90BN5/c1-109(2)58-60-111(5,6)94-65-79(40-51-92(94)109)74-36-45-81(46-37-74)114-104-67-83(116-98-33-21-18-30-86(98)89-62-76(42-55-101(89)116)71-24-12-9-13-25-71)49-53-96(104)113-97-54-50-84(117-99-34-22-19-31-87(99)90-63-77(43-56-102(90)117)72-26-14-10-15-27-72)68-105(97)115(82-47-38-75(39-48-82)80-41-52-93-95(66-80)112(7,8)61-59-110(93,3)4)107-70-85(69-106(114)108(107)113)118-100-35-23-20-32-88(100)91-64-78(44-57-103(91)118)73-28-16-11-17-29-73/h9-57,62-70H,58-61H2,1-8H3.

What are the key properties of 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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?

5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 1516.80 g/mol, XLogP of 28.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tris(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).