9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole

C80H57N7 — CID 151058896

IUPAC9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)n2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C80H57N7/c1-48-35-39-70-59(43-48)55-26-12-16-31-66(55)84(70)76-74(63-30-20-21-52(5)81-63)77(85-67-32-17-13-27-56(67)60-44-49(2)36-40-71(60)85)79(87-69-34-19-15-29-58(69)62-46-51(4)38-42-73(62)87)78(86-68-33-18-14-28-57(68)61-45-50(3)37-41-72(61)86)75(76)80-82-64(53-22-8-6-9-23-53)47-65(83-80)54-24-10-7-11-25-54/h6-47H,1-5H3
InChIKeyMFSVKLGFQGUDJT-UHFFFAOYSA-N
MW1116.38 g/mol
LogP20.47
Rot. Bonds8

About 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole

9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole (PubChem CID 151058896) has the molecular formula C80H57N7 and a molecular weight of 1116.38 g/mol. Its IUPAC name is 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole.

Molecular Properties

Compound Name9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole
PubChem CID151058896
Molecular FormulaC80H57N7
Molecular Weight1116.38 g/mol
Exact Mass1115.47
IUPAC Name9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)n2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C80H57N7/c1-48-35-39-70-59(43-48)55-26-12-16-31-66(55)84(70)76-74(63-30-20-21-52(5)81-63)77(85-67-32-17-13-27-56(67)60-44-49(2)36-40-71(60)85)79(87-69-34-19-15-29-58(69)62-46-51(4)38-42-73(62)87)78(86-68-33-18-14-28-57(68)61-45-50(3)37-41-72(61)86)75(76)80-82-64(53-22-8-6-9-23-53)47-65(83-80)54-24-10-7-11-25-54/h6-47H,1-5H3
InChIKeyMFSVKLGFQGUDJT-UHFFFAOYSA-N
XLogP20.47
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.38
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146511875
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(6-phenyl-2-pyridinyl)phenyl]carbazole
CID 151654422
9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(3,6-dimethyl-9H-fluoren-9-yl)-4,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 146511876
3,6-dimethyl-9-[2,3,4-tris(3,6-dimethylcarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 151051040
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-3-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]-3,6-dimethylcarbazole
CID 137369276
9-[3,5-bis(2,6-diphenylpyrimidin-4-yl)-2,6-bis(3-methylcarbazol-9-yl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole
CID 142508102
3,6-dimethyl-9-[3,5,6-tri(carbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]carbazole
CID 146512463
4,6-bis(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-[2,5-di(carbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,6-diphenyl-4-pyridinyl)phenyl]-3,6-dimethylcarbazole;9-[2,4-di(carbazol-9-yl)-5-(3,6-dimethylcarbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 161428756
3,6-dimethyl-9-[2,4,5-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-dimethyl-4-pyridinyl)-6-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole
CID 151484643
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-methylcarbazole
CID 158632518
9-[3,5-bis(2,6-diphenylpyrimidin-4-yl)-2,4-bis(3-methylcarbazol-9-yl)phenyl]-3-phenyl-6-(6-phenyl-2-pyridinyl)carbazole
CID 142508209
3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 155138334

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole?
The IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole (CID 151058896) is 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole.
What is the SMILES notation for 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole?
The canonical SMILES for 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)n2)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole?
The InChIKey is MFSVKLGFQGUDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H57N7/c1-48-35-39-70-59(43-48)55-26-12-16-31-66(55)84(70)76-74(63-30-20-21-52(5)81-63)77(85-67-32-17-13-27-56(67)60-44-49(2)36-40-71(60)85)79(87-69-34-19-15-29-58(69)62-46-51(4)38-42-73(62)87)78(86-68-33-18-14-28-57(68)61-45-50(3)37-41-72(61)86)75(76)80-82-64(53-22-8-6-9-23-53)47-65(83-80)54-24-10-7-11-25-54/h6-47H,1-5H3.
What are the key properties of 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole?
9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole has a molecular weight of 1116.38 g/mol, XLogP of 20.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole is sourced from PubChem (CID 151058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).