5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene

C98H104BN3 — CID 171425723

About 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171425723) has the molecular formula C98H104BN3 and a molecular weight of 1334.74 g/mol. Its IUPAC name is 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171425723
• Molecular Formula: C98H104BN3
• Molecular Weight: 1334.74 g/mol
• Exact Mass: 1333.83
• IUPAC Name: 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cccc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)c1
• InChI: InChI=1S/C98H104BN3/c1-91(2,3)69-25-21-23-63(51-69)67-33-43-82-86(55-67)100(73-37-27-61(28-38-73)65-31-41-78-80(53-65)97(17,18)49-47-95(78,13)14)88-59-75(102-84-45-35-71(93(7,8)9)57-76(84)77-58-72(94(10,11)12)36-46-85(77)102)60-89-90(88)99(82)83-44-34-68(64-24-22-26-70(52-64)92(4,5)6)56-87(83)101(89)74-39-29-62(30-40-74)66-32-42-79-81(54-66)98(19,20)50-48-96(79,15)16/h21-46,51-60H,47-50H2,1-20H3
• InChIKey: DPDJXKGQXONSSA-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 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171425723) is 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cccc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)c1.

What is the InChIKey of 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

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

What are the key properties of 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),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 5,17-bis(3-tert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171425723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).