[3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone

C118H78N8O2 — CID 134224319

About [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone

[3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone (PubChem CID 134224319) has the molecular formula C118H78N8O2 and a molecular weight of 1639.98 g/mol. Its IUPAC name is [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone
• PubChem CID: 134224319
• Molecular Formula: C118H78N8O2
• Molecular Weight: 1639.98 g/mol
• Exact Mass: 1638.62
• IUPAC Name: [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone
• SMILES: O=C(c1cc(-c2cccc(-c3ccccc3)n2)cc(-c2cccc(-c3ccccc3)n2)c1)c1cc(-c2cccc(-c3ccccc3)n2)cc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6n(-c6cc(C(=O)c7cc(N8c9ccccc9C9C=CC=CC98)cc(-n8c9ccccc9c9ccccc98)c7)cc(N7c8ccccc8C8C=CC=CC87)c6)c5c4)c3)n2)c1
• InChI: InChI=1S/C118H78N8O2/c127-117(85-64-81(105-48-25-44-101(119-105)75-29-4-1-5-30-75)62-82(65-85)106-49-26-45-102(120-106)76-31-6-2-7-32-76)86-66-83(107-50-27-46-103(121-107)77-33-8-3-9-34-77)63-84(67-86)108-51-28-47-104(122-108)80-36-24-35-78(61-80)79-59-60-100-99-43-16-23-58-115(99)126(116(100)72-79)92-71-88(70-91(74-92)125-113-56-21-14-41-97(113)98-42-15-22-57-114(98)125)118(128)87-68-89(123-109-52-17-10-37-93(109)94-38-11-18-53-110(94)123)73-90(69-87)124-111-54-19-12-39-95(111)96-40-13-20-55-112(96)124/h1-74,93,97,109,113H
• InChIKey: BWEYNBTZGVPTQN-UHFFFAOYSA-N
• XLogP: 28.39
• TPSA: 102.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1639.98
LogP ≤ 5	28.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone?

The IUPAC name of [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone (CID 134224319) is [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone.

What is the SMILES notation for [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone?

The canonical SMILES for [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone is O=C(c1cc(-c2cccc(-c3ccccc3)n2)cc(-c2cccc(-c3ccccc3)n2)c1)c1cc(-c2cccc(-c3ccccc3)n2)cc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6n(-c6cc(C(=O)c7cc(N8c9ccccc9C9C=CC=CC98)cc(-n8c9ccccc9c9ccccc98)c7)cc(N7c8ccccc8C8C=CC=CC87)c6)c5c4)c3)n2)c1.

What is the InChIKey of [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone?

The InChIKey is BWEYNBTZGVPTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H78N8O2/c127-117(85-64-81(105-48-25-44-101(119-105)75-29-4-1-5-30-75)62-82(65-85)106-49-26-45-102(120-106)76-31-6-2-7-32-76)86-66-83(107-50-27-46-103(121-107)77-33-8-3-9-34-77)63-84(67-86)108-51-28-47-104(122-108)80-36-24-35-78(61-80)79-59-60-100-99-43-16-23-58-115(99)126(116(100)72-79)92-71-88(70-91(74-92)125-113-56-21-14-41-97(113)98-42-15-22-57-114(98)125)118(128)87-68-89(123-109-52-17-10-37-93(109)94-38-11-18-53-110(94)123)73-90(69-87)124-111-54-19-12-39-95(111)96-40-13-20-55-112(96)124/h1-74,93,97,109,113H.

What are the key properties of [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone?

[3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone has a molecular weight of 1639.98 g/mol, XLogP of 28.39, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[3-[9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylbenzoyl]phenyl]carbazol-2-yl]phenyl]-2-pyridinyl]-5-(6-phenyl-2-pyridinyl)phenyl]-[3,5-bis(6-phenyl-2-pyridinyl)phenyl]methanone is sourced from PubChem (CID 134224319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).