4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene

C98H104BN3 — CID 171425501

About 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene

4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene (PubChem CID 171425501) has the molecular formula C98H104BN3 and a molecular weight of 1334.74 g/mol. Its IUPAC name is 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171425501
• Molecular Formula: C98H104BN3
• Molecular Weight: 1334.74 g/mol
• Exact Mass: 1333.83
• IUPAC Name: 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
• InChI: InChI=1S/C98H104BN3/c1-91(2,3)69-32-21-61(22-33-69)67-31-46-86-83(55-67)99-82-45-42-75(102-84-47-36-71(93(7,8)9)58-76(84)77-59-72(94(10,11)12)37-48-85(77)102)60-87(82)101(74-40-27-63(28-41-74)66-30-44-79-81(54-66)98(19,20)52-50-96(79,15)16)89-57-68(64-23-34-70(35-24-64)92(4,5)6)56-88(90(89)99)100(86)73-38-25-62(26-39-73)65-29-43-78-80(53-65)97(17,18)51-49-95(78,13)14/h21-48,53-60H,49-52H2,1-20H3
• InChIKey: SGNKWQCWDMTAPC-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.74
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene (CID 171425501) is 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

What is the InChIKey of 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is SGNKWQCWDMTAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H104BN3/c1-91(2,3)69-32-21-61(22-33-69)67-31-46-86-83(55-67)99-82-45-42-75(102-84-47-36-71(93(7,8)9)58-76(84)77-59-72(94(10,11)12)37-48-85(77)102)60-87(82)101(74-40-27-63(28-41-74)66-30-44-79-81(54-66)98(19,20)52-50-96(79,15)16)89-57-68(64-23-34-70(35-24-64)92(4,5)6)56-88(90(89)99)100(86)73-38-25-62(26-39-73)65-29-43-78-80(53-65)97(17,18)51-49-95(78,13)14/h21-48,53-60H,49-52H2,1-20H3.

What are the key properties of 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene?

4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1334.74 g/mol, XLogP of 25.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).