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

C112H70N8 — CID 121444231

IUPAC9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C112H70N8/c1-6-25-71(26-7-1)98-70-99(114-112(113-98)120-110-68-78(76-51-57-106-94(64-76)88-39-18-22-43-102(88)117(106)83-32-12-4-13-33-83)45-53-90(110)91-54-46-79(69-111(91)120)77-52-58-107-95(65-77)89-40-19-23-44-103(89)118(107)84-34-14-5-15-35-84)80-27-24-36-85(61-80)119-108-59-49-74(72-47-55-104-92(62-72)86-37-16-20-41-100(86)115(104)81-28-8-2-9-29-81)66-96(108)97-67-75(50-60-109(97)119)73-48-56-105-93(63-73)87-38-17-21-42-101(87)116(105)82-30-10-3-11-31-82/h1-70H
InChIKeyVFHMCTJPHUIXJE-UHFFFAOYSA-N
MW1527.85 g/mol
LogP29.06
Rot. Bonds12

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

9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole (PubChem CID 121444231) has the molecular formula C112H70N8 and a molecular weight of 1527.85 g/mol. Its IUPAC name is 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole
PubChem CID121444231
Molecular FormulaC112H70N8
Molecular Weight1527.85 g/mol
Exact Mass1526.57
IUPAC Name9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C112H70N8/c1-6-25-71(26-7-1)98-70-99(114-112(113-98)120-110-68-78(76-51-57-106-94(64-76)88-39-18-22-43-102(88)117(106)83-32-12-4-13-33-83)45-53-90(110)91-54-46-79(69-111(91)120)77-52-58-107-95(65-77)89-40-19-23-44-103(89)118(107)84-34-14-5-15-35-84)80-27-24-36-85(61-80)119-108-59-49-74(72-47-55-104-92(62-72)86-37-16-20-41-100(86)115(104)81-28-8-2-9-29-81)66-96(108)97-67-75(50-60-109(97)119)73-48-56-105-93(63-73)87-38-17-21-42-101(87)116(105)82-30-10-3-11-31-82/h1-70H
InChIKeyVFHMCTJPHUIXJE-UHFFFAOYSA-N
XLogP29.06
TPSA55.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001527.85
LogP ≤ 529.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole (CID 121444231) is 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole is c1ccc(-c2cc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is VFHMCTJPHUIXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H70N8/c1-6-25-71(26-7-1)98-70-99(114-112(113-98)120-110-68-78(76-51-57-106-94(64-76)88-39-18-22-43-102(88)117(106)83-32-12-4-13-33-83)45-53-90(110)91-54-46-79(69-111(91)120)77-52-58-107-95(65-77)89-40-19-23-44-103(89)118(107)84-34-14-5-15-35-84)80-27-24-36-85(61-80)119-108-59-49-74(72-47-55-104-92(62-72)86-37-16-20-41-100(86)115(104)81-28-8-2-9-29-81)66-96(108)97-67-75(50-60-109(97)119)73-48-56-105-93(63-73)87-38-17-21-42-101(87)116(105)82-30-10-3-11-31-82/h1-70H.
What are the key properties of 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole?
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 1527.85 g/mol, XLogP of 29.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 121444231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).