4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile

C45H26N4S — CID 171745771

IUPAC4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c1c1cc3c(cc1n2-c1ccccc1)sc1ccccc13
InChIInChI=1S/C45H26N4S/c46-27-37-43(31-23-22-28-12-7-8-15-30(28)24-31)47-45(29-13-3-1-4-14-29)48-44(37)34-19-11-20-38-42(34)36-25-35-33-18-9-10-21-40(33)50-41(35)26-39(36)49(38)32-16-5-2-6-17-32/h1-26H
InChIKeyQUSNOQBXFXKDES-UHFFFAOYSA-N
MW654.80 g/mol
LogP11.97
Rot. Bonds4

About 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile

4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile (PubChem CID 171745771) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile
PubChem CID171745771
Molecular FormulaC45H26N4S
Molecular Weight654.80 g/mol
Exact Mass654.19
IUPAC Name4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c1c1cc3c(cc1n2-c1ccccc1)sc1ccccc13
InChIInChI=1S/C45H26N4S/c46-27-37-43(31-23-22-28-12-7-8-15-30(28)24-31)47-45(29-13-3-1-4-14-29)48-44(37)34-19-11-20-38-42(34)36-25-35-33-18-9-10-21-40(33)50-41(35)26-39(36)49(38)32-16-5-2-6-17-32/h1-26H
InChIKeyQUSNOQBXFXKDES-UHFFFAOYSA-N
XLogP11.97
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
CID 171745749
4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
CID 171745781
4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163634393
11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 154601980
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3,9-diphenylcarbazole
CID 146572715
2,4-dinaphthalen-1-yl-6-naphtho[3,2-b][1]benzothiol-8-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzothiol-9-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[7,6-b][1]benzothiol-7-yl-1,3,5-triazine;3-(4-naphtho[6,7-b][1]benzothiol-10-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 165021659
4-[4-dibenzothiophen-4-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170927836
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
CID 171745775
4-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 160649788
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660
7-[3-[6-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630806

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile (CID 171745771) is 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c1c1cc3c(cc1n2-c1ccccc1)sc1ccccc13.
What is the InChIKey of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile?
The InChIKey is QUSNOQBXFXKDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c46-27-37-43(31-23-22-28-12-7-8-15-30(28)24-31)47-45(29-13-3-1-4-14-29)48-44(37)34-19-11-20-38-42(34)36-25-35-33-18-9-10-21-40(33)50-41(35)26-39(36)49(38)32-16-5-2-6-17-32/h1-26H.
What are the key properties of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile?
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile has a molecular weight of 654.80 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 171745771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).