2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole

C48H31N3S — CID 118229469

IUPAC2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6c7sc(-c8ccccc8)cc7ccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H31N3S/c1-4-12-32(13-5-1)33-20-22-34(23-21-33)41-31-42(50-48(49-41)37-16-8-3-9-17-37)35-24-27-39(28-25-35)51-43-19-11-10-18-40(43)46-44(51)29-26-38-30-45(52-47(38)46)36-14-6-2-7-15-36/h1-31H
InChIKeyZUNMGTUYKZAXTD-UHFFFAOYSA-N
MW681.86 g/mol
LogP13.12
Rot. Bonds6

About 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole

2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole (PubChem CID 118229469) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole.

Molecular Properties

Compound Name2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole
PubChem CID118229469
Molecular FormulaC48H31N3S
Molecular Weight681.86 g/mol
Exact Mass681.22
IUPAC Name2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6c7sc(-c8ccccc8)cc7ccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H31N3S/c1-4-12-32(13-5-1)33-20-22-34(23-21-33)41-31-42(50-48(49-41)37-16-8-3-9-17-37)35-24-27-39(28-25-35)51-43-19-11-10-18-40(43)46-44(51)29-26-38-30-45(52-47(38)46)36-14-6-2-7-15-36/h1-31H
InChIKeyZUNMGTUYKZAXTD-UHFFFAOYSA-N
XLogP13.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118229475
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118228493
2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]thieno[3,2-c]carbazole
CID 158520194
2-phenyl-6-[4-[6-pyridin-4-yl-4-(4-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]thieno[3,2-c]carbazole
CID 118228059
2-phenyl-6-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]thieno[3,2-c]carbazole
CID 118228358
6-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118229504
2-phenyl-6-[6-pyridin-4-yl-4-(4-pyridin-4-ylphenyl)-2-pyridinyl]thieno[3,2-c]carbazole;2-phenyl-6-[2-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]thieno[3,2-c]carbazole;2-phenyl-6-[4-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-2-yl]thieno[3,2-c]carbazole
CID 160528946
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158955537
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 121385468
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 122466121
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole?
The IUPAC name of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole (CID 118229469) is 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole.
What is the SMILES notation for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole?
The canonical SMILES for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6c7sc(-c8ccccc8)cc7ccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole?
The InChIKey is ZUNMGTUYKZAXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-4-12-32(13-5-1)33-20-22-34(23-21-33)41-31-42(50-48(49-41)37-16-8-3-9-17-37)35-24-27-39(28-25-35)51-43-19-11-10-18-40(43)46-44(51)29-26-38-30-45(52-47(38)46)36-14-6-2-7-15-36/h1-31H.
What are the key properties of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole?
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole has a molecular weight of 681.86 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole is sourced from PubChem (CID 118229469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).