9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole

C163H103N11 — CID 126630678

About 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole

9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole (PubChem CID 126630678) has the molecular formula C163H103N11 and a molecular weight of 2215.69 g/mol. Its IUPAC name is 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 126630678
• Molecular Formula: C163H103N11
• Molecular Weight: 2215.69 g/mol
• Exact Mass: 2213.84
• IUPAC Name: 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
• SMILES: CC1(C)c2cc(-c3cc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)ccc2-c2ccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc21
• InChI: InChI=1S/C163H103N11/c1-163(2)140-97-112(57-71-120(140)121-72-70-119(98-141(121)163)172-155-79-64-106(100-58-73-149-128(85-100)122-45-21-27-51-143(122)166(149)113-33-9-3-10-34-113)91-134(155)135-92-107(65-80-156(135)172)101-59-74-150-129(86-101)123-46-22-28-52-144(123)167(150)114-35-11-4-12-36-114)142-99-161(173-157-81-66-108(102-60-75-151-130(87-102)124-47-23-29-53-145(124)168(151)115-37-13-5-14-38-115)93-136(157)137-94-109(67-82-158(137)173)103-61-76-152-131(88-103)125-48-24-30-54-146(125)169(152)116-39-15-6-16-40-116)165-162(164-142)174-159-83-68-110(104-62-77-153-132(89-104)126-49-25-31-55-147(126)170(153)117-41-17-7-18-42-117)95-138(159)139-96-111(69-84-160(139)174)105-63-78-154-133(90-105)127-50-26-32-56-148(127)171(154)118-43-19-8-20-44-118/h3-99H,1-2H3
• InChIKey: MXHSDYMHBXSKIE-UHFFFAOYSA-N
• XLogP: 42.33
• TPSA: 70.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.69
LogP ≤ 5	42.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole (CID 126630678) is 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole is CC1(C)c2cc(-c3cc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)ccc2-c2ccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc21.

What is the InChIKey of 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is MXHSDYMHBXSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C163H103N11/c1-163(2)140-97-112(57-71-120(140)121-72-70-119(98-141(121)163)172-155-79-64-106(100-58-73-149-128(85-100)122-45-21-27-51-143(122)166(149)113-33-9-3-10-34-113)91-134(155)135-92-107(65-80-156(135)172)101-59-74-150-129(86-101)123-46-22-28-52-144(123)167(150)114-35-11-4-12-36-114)142-99-161(173-157-81-66-108(102-60-75-151-130(87-102)124-47-23-29-53-145(124)168(151)115-37-13-5-14-38-115)93-136(157)137-94-109(67-82-158(137)173)103-61-76-152-131(88-103)125-48-24-30-54-146(125)169(152)116-39-15-6-16-40-116)165-162(164-142)174-159-83-68-110(104-62-77-153-132(89-104)126-49-25-31-55-147(126)170(153)117-41-17-7-18-42-117)95-138(159)139-96-111(69-84-160(139)174)105-63-78-154-133(90-105)127-50-26-32-56-148(127)171(154)118-43-19-8-20-44-118/h3-99H,1-2H3.

What are the key properties of 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole?

9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 2215.69 g/mol, XLogP of 42.33, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 126630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).