9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole

C68H51N3 — CID 146281192

IUPAC9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(-c3ccccc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C68H51N3/c1-68(2,3)57-37-33-51(34-38-57)59-44-56(63-45-62(69-67(70-63)53-27-17-8-18-28-53)52-31-29-49(30-32-52)46-19-9-4-10-20-46)43-58(50-25-15-7-16-26-50)66(59)71-64-39-35-54(47-21-11-5-12-22-47)41-60(64)61-42-55(36-40-65(61)71)48-23-13-6-14-24-48/h4-45H,1-3H3
InChIKeyRJRGXPBSQGXOBM-UHFFFAOYSA-N
MW910.18 g/mol
LogP18.21
Rot. Bonds9

About 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole

9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole (PubChem CID 146281192) has the molecular formula C68H51N3 and a molecular weight of 910.18 g/mol. Its IUPAC name is 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
PubChem CID146281192
Molecular FormulaC68H51N3
Molecular Weight910.18 g/mol
Exact Mass909.41
IUPAC Name9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(-c3ccccc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C68H51N3/c1-68(2,3)57-37-33-51(34-38-57)59-44-56(63-45-62(69-67(70-63)53-27-17-8-18-28-53)52-31-29-49(30-32-52)46-19-9-4-10-20-46)43-58(50-25-15-7-16-26-50)66(59)71-64-39-35-54(47-21-11-5-12-22-47)41-60(64)61-42-55(36-40-65(61)71)48-23-13-6-14-24-48/h4-45H,1-3H3
InChIKeyRJRGXPBSQGXOBM-UHFFFAOYSA-N
XLogP18.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-6-(4-propan-2-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 164948626
2-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280524
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole
CID 160846045
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 167403537
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
3-carbazol-9-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280522
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 146280528
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447143

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole (CID 146281192) is 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole is CC(C)(C)c1ccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(-c3ccccc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole?
The InChIKey is RJRGXPBSQGXOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H51N3/c1-68(2,3)57-37-33-51(34-38-57)59-44-56(63-45-62(69-67(70-63)53-27-17-8-18-28-53)52-31-29-49(30-32-52)46-19-9-4-10-20-46)43-58(50-25-15-7-16-26-50)66(59)71-64-39-35-54(47-21-11-5-12-22-47)41-60(64)61-42-55(36-40-65(61)71)48-23-13-6-14-24-48/h4-45H,1-3H3.
What are the key properties of 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole?
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole has a molecular weight of 910.18 g/mol, XLogP of 18.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 146281192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).