3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole

C112H76N8 — CID 163822230

About 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole

3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole (PubChem CID 163822230) has the molecular formula C112H76N8 and a molecular weight of 1533.90 g/mol. Its IUPAC name is 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole.

Molecular Properties

• Compound Name: 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
• PubChem CID: 163822230
• Molecular Formula: C112H76N8
• Molecular Weight: 1533.90 g/mol
• Exact Mass: 1532.62
• IUPAC Name: 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
• SMILES: C1=CC[C@@H]2C(=C1)c1cc(-c3ccc4c(c3)c3cc(C5C=Cc6c(c7ccccc7n6-c6ccccc6)C5)ccc3n4-c3nc(-c4ccccc4)cc(-c4cccc(-n5c6ccc(C7=CCC8C(=C7)c7ccccc7N8c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)ccc1N2c1ccccc1
• InChI: InChI=1S/C112H76N8/c1-6-25-71(26-7-1)98-70-99(114-112(113-98)120-110-59-51-78(74-47-55-106-92(64-74)88-39-18-22-43-102(88)117(106)83-32-12-4-13-33-83)68-96(110)97-69-79(52-60-111(97)120)75-48-56-107-93(65-75)89-40-19-23-44-103(89)118(107)84-34-14-5-15-35-84)80-27-24-36-85(61-80)119-108-57-49-76(72-45-53-104-90(62-72)86-37-16-20-41-100(86)115(104)81-28-8-2-9-29-81)66-94(108)95-67-77(50-58-109(95)119)73-46-54-105-91(63-73)87-38-17-21-42-101(87)116(105)82-30-10-3-11-31-82/h1-43,45-53,55-63,65-70,74,103,105H,44,54,64H2/t74?,103-,105?/m1/s1
• InChIKey: NWJQRVRIZOBWMF-ROOLENEFSA-N
• XLogP: 27.99
• TPSA: 51.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.90
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole?

The IUPAC name of 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole (CID 163822230) is 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole.

What is the SMILES notation for 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole?

The canonical SMILES for 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole is C1=CC[C@@H]2C(=C1)c1cc(-c3ccc4c(c3)c3cc(C5C=Cc6c(c7ccccc7n6-c6ccccc6)C5)ccc3n4-c3nc(-c4ccccc4)cc(-c4cccc(-n5c6ccc(C7=CCC8C(=C7)c7ccccc7N8c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)ccc1N2c1ccccc1.

What is the InChIKey of 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole?

The InChIKey is NWJQRVRIZOBWMF-ROOLENEFSA-N. The full InChI is InChI=1S/C112H76N8/c1-6-25-71(26-7-1)98-70-99(114-112(113-98)120-110-59-51-78(74-47-55-106-92(64-74)88-39-18-22-43-102(88)117(106)83-32-12-4-13-33-83)68-96(110)97-69-79(52-60-111(97)120)75-48-56-107-93(65-75)89-40-19-23-44-103(89)118(107)84-34-14-5-15-35-84)80-27-24-36-85(61-80)119-108-57-49-76(72-45-53-104-90(62-72)86-37-16-20-41-100(86)115(104)81-28-8-2-9-29-81)66-94(108)95-67-77(50-58-109(95)119)73-46-54-105-91(63-73)87-38-17-21-42-101(87)116(105)82-30-10-3-11-31-82/h1-43,45-53,55-63,65-70,74,103,105H,44,54,64H2/t74?,103-,105?/m1/s1.

What are the key properties of 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole?

3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole has a molecular weight of 1533.90 g/mol, XLogP of 27.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole is sourced from PubChem (CID 163822230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).