8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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

C135H89BN4 — CID 176650397

About 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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

8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 176650397) has the molecular formula C135H89BN4 and a molecular weight of 1792.12 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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: 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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: 176650397
• Molecular Formula: C135H89BN4
• Molecular Weight: 1792.12 g/mol
• Exact Mass: 1790.81
• IUPAC Name: 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccc3c(ccc4ccccc43)c1)c1cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5ccccc5)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C135H89BN4/c1-134(2,3)98-80-112(87-37-14-7-15-38-87)133(113(81-98)96-60-67-104-94(74-96)58-56-89-40-17-19-42-102(89)104)140-128-83-100(138-124-54-29-24-47-111(124)116-77-91(63-72-126(116)138)85-33-10-5-11-34-85)65-70-122(128)136-121-69-64-99(137-123-53-28-23-46-110(123)115-76-90(62-71-125(115)137)84-31-8-4-9-32-84)82-127(121)139(132-105(86-35-12-6-13-36-86)48-30-49-106(132)95-59-66-103-93(73-95)57-55-88-39-16-18-41-101(88)103)129-78-97(79-130(140)131(129)136)92-61-68-120-114(75-92)109-45-22-27-52-119(109)135(120)117-50-25-20-43-107(117)108-44-21-26-51-118(108)135/h4-83H,1-3H3/i23D,24D,28D,29D,46D,47D,53D,54D,62D,63D,71D,72D,76D,77D
• InChIKey: WLKIPGPTKKAOEC-CLXDJQRMSA-N
• XLogP: 33.89
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1792.12
LogP ≤ 5	33.89
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'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 176650397) is 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccc3c(ccc4ccccc43)c1)c1cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5ccccc5)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 WLKIPGPTKKAOEC-CLXDJQRMSA-N. The full InChI is InChI=1S/C135H89BN4/c1-134(2,3)98-80-112(87-37-14-7-15-38-87)133(113(81-98)96-60-67-104-94(74-96)58-56-89-40-17-19-42-102(89)104)140-128-83-100(138-124-54-29-24-47-111(124)116-77-91(63-72-126(116)138)85-33-10-5-11-34-85)65-70-122(128)136-121-69-64-99(137-123-53-28-23-46-110(123)115-76-90(62-71-125(115)137)84-31-8-4-9-32-84)82-127(121)139(132-105(86-35-12-6-13-36-86)48-30-49-106(132)95-59-66-103-93(73-95)57-55-88-39-16-18-41-101(88)103)129-78-97(79-130(140)131(129)136)92-61-68-120-114(75-92)109-45-22-27-52-119(109)135(120)117-50-25-20-43-107(117)108-44-21-26-51-118(108)135/h4-83H,1-3H3/i23D,24D,28D,29D,46D,47D,53D,54D,62D,63D,71D,72D,76D,77D.

What are the key properties of 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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?

8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 1792.12 g/mol, XLogP of 33.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-14-(2-phenanthren-2-yl-6-phenylphenyl)-11-(9,9'-spirobi[fluorene]-3-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 176650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).