9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile

C45H29N5 — CID 67678798

IUPAC9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)cc4)n3)cc21
InChIInChI=1S/C45H29N5/c1-45(2)38-11-7-6-10-34(38)35-19-16-32(24-39(35)45)41-25-40(30-8-4-3-5-9-30)48-44(49-41)31-14-17-33(18-15-31)50-42-20-12-28(26-46)22-36(42)37-23-29(27-47)13-21-43(37)50/h3-25H,1-2H3
InChIKeyHRDMXHVIRTWNTN-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.62
Rot. Bonds4

About 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile

9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 67678798) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID67678798
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)cc4)n3)cc21
InChIInChI=1S/C45H29N5/c1-45(2)38-11-7-6-10-34(38)35-19-16-32(24-39(35)45)41-25-40(30-8-4-3-5-9-30)48-44(49-41)31-14-17-33(18-15-31)50-42-20-12-28(26-46)22-36(42)37-23-29(27-47)13-21-43(37)50/h3-25H,1-2H3
InChIKeyHRDMXHVIRTWNTN-UHFFFAOYSA-N
XLogP10.62
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 67678690
3-[9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158207100
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
9-(9,9-dimethylfluoren-2-yl)-6-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)carbazole-3-carbonitrile
CID 118152750
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;3-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]-9-phenylcarbazole;9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-5-(4-phenylphenyl)phenyl]carbazole
CID 159446739
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
3-(9,9-dimethylfluoren-2-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole
CID 163759437
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
3-carbazol-9-yl-9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147106335
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
3-(9,9-dimethylfluoren-2-yl)-9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 145327687

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile (CID 67678798) is 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)cc4)n3)cc21.
What is the InChIKey of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is HRDMXHVIRTWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-45(2)38-11-7-6-10-34(38)35-19-16-32(24-39(35)45)41-25-40(30-8-4-3-5-9-30)48-44(49-41)31-14-17-33(18-15-31)50-42-20-12-28(26-46)22-36(42)37-23-29(27-47)13-21-43(37)50/h3-25H,1-2H3.
What are the key properties of 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 67678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).