3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole

C139H96N8 — CID 163626364

About 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole

3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole (PubChem CID 163626364) has the molecular formula C139H96N8 and a molecular weight of 1878.35 g/mol. Its IUPAC name is 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
• PubChem CID: 163626364
• Molecular Formula: C139H96N8
• Molecular Weight: 1878.35 g/mol
• Exact Mass: 1876.78
• IUPAC Name: 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7=CCC(c8cc(-c9ccc(-n%10c%11ccccc%11c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)cc%11%10)cc9)nc(-c9ccc(-n%10c%11ccccc%11c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)cc%11%10)cc9)n8)C=C7)c6c5)ccc43)cc21
• InChI: InChI=1S/C139H96N8/c1-137(2)116-34-16-7-25-98(116)101-67-61-95(79-119(101)137)145-127-40-22-13-31-107(127)113-73-86(52-70-130(113)145)89-49-64-110-104-28-10-19-37-124(104)142(133(110)76-89)92-55-43-83(44-56-92)122-82-123(84-45-57-93(58-46-84)143-125-38-20-11-29-105(125)111-65-50-90(77-134(111)143)87-53-71-131-114(74-87)108-32-14-23-41-128(108)146(131)96-62-68-102-99-26-8-17-35-117(99)138(3,4)120(102)80-96)141-136(140-122)85-47-59-94(60-48-85)144-126-39-21-12-30-106(126)112-66-51-91(78-135(112)144)88-54-72-132-115(75-88)109-33-15-24-42-129(109)147(132)97-63-69-103-100-27-9-18-36-118(100)139(5,6)121(103)81-97/h7-45,47-82,84H,46H2,1-6H3
• InChIKey: HSJGBKFYQFBYFR-UHFFFAOYSA-N
• XLogP: 35.91
• TPSA: 55.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1878.35
LogP ≤ 5	35.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The IUPAC name of 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole (CID 163626364) is 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole.

What is the SMILES notation for 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The canonical SMILES for 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7=CCC(c8cc(-c9ccc(-n%10c%11ccccc%11c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)cc%11%10)cc9)nc(-c9ccc(-n%10c%11ccccc%11c%11ccc(-c%12ccc%13c(c%12)c%12ccccc%12n%13-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)cc%11%10)cc9)n8)C=C7)c6c5)ccc43)cc21.

What is the InChIKey of 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

The InChIKey is HSJGBKFYQFBYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C139H96N8/c1-137(2)116-34-16-7-25-98(116)101-67-61-95(79-119(101)137)145-127-40-22-13-31-107(127)113-73-86(52-70-130(113)145)89-49-64-110-104-28-10-19-37-124(104)142(133(110)76-89)92-55-43-83(44-56-92)122-82-123(84-45-57-93(58-46-84)143-125-38-20-11-29-105(125)111-65-50-90(77-134(111)143)87-53-71-131-114(74-87)108-32-14-23-41-128(108)146(131)96-62-68-102-99-26-8-17-35-117(99)138(3,4)120(102)80-96)141-136(140-122)85-47-59-94(60-48-85)144-126-39-21-12-30-106(126)112-66-51-91(78-135(112)144)88-54-72-132-115(75-88)109-33-15-24-42-129(109)147(132)97-63-69-103-100-27-9-18-36-118(100)139(5,6)121(103)81-97/h7-45,47-82,84H,46H2,1-6H3.

What are the key properties of 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole?

3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole has a molecular weight of 1878.35 g/mol, XLogP of 35.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole is sourced from PubChem (CID 163626364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).