11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole

C67H47N3O — CID 118530590

IUPAC11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(Oc5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)c4)c3c21
InChIInChI=1S/C67H47N3O/c1-67(2)60-32-17-15-30-56(60)58-34-35-59-57-31-16-18-33-63(57)70(65(59)64(58)67)54-28-19-29-55(42-54)71-66-68-61(52-38-48(44-20-7-3-8-21-44)36-49(39-52)45-22-9-4-10-23-45)43-62(69-66)53-40-50(46-24-11-5-12-25-46)37-51(41-53)47-26-13-6-14-27-47/h3-43H,1-2H3
InChIKeyBAHZEQJYUINXRJ-UHFFFAOYSA-N
MW910.13 g/mol
LogP17.67
Rot. Bonds9

About 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole

11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole (PubChem CID 118530590) has the molecular formula C67H47N3O and a molecular weight of 910.13 g/mol. Its IUPAC name is 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole.

Molecular Properties

Compound Name11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole
PubChem CID118530590
Molecular FormulaC67H47N3O
Molecular Weight910.13 g/mol
Exact Mass909.37
IUPAC Name11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(Oc5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)c4)c3c21
InChIInChI=1S/C67H47N3O/c1-67(2)60-32-17-15-30-56(60)58-34-35-59-57-31-16-18-33-63(57)70(65(59)64(58)67)54-28-19-29-55(42-54)71-66-68-61(52-38-48(44-20-7-3-8-21-44)36-49(39-52)45-22-9-4-10-23-45)43-62(69-66)53-40-50(46-24-11-5-12-25-46)37-51(41-53)47-26-13-6-14-27-47/h3-43H,1-2H3
InChIKeyBAHZEQJYUINXRJ-UHFFFAOYSA-N
XLogP17.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.13
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[4-(3,5-diphenylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158828400
5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90278188
11-[4-[2,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126630778
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163675425
11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 163915220
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225661
11-[3-[2,6-bis[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[2,4-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-6-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[4,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 160929846
12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole
CID 139516699
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole
CID 129312013

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The IUPAC name of 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole (CID 118530590) is 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole.
What is the SMILES notation for 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The canonical SMILES for 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(Oc5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)c4)c3c21.
What is the InChIKey of 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole?
The InChIKey is BAHZEQJYUINXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N3O/c1-67(2)60-32-17-15-30-56(60)58-34-35-59-57-31-16-18-33-63(57)70(65(59)64(58)67)54-28-19-29-55(42-54)71-66-68-61(52-38-48(44-20-7-3-8-21-44)36-49(39-52)45-22-9-4-10-23-45)43-62(69-66)53-40-50(46-24-11-5-12-25-46)37-51(41-53)47-26-13-6-14-27-47/h3-43H,1-2H3.
What are the key properties of 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole?
11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole has a molecular weight of 910.13 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]oxyphenyl]-12,12-dimethylindeno[2,1-a]carbazole is sourced from PubChem (CID 118530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).