9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole

C44H27N3S — CID 164707461

IUPAC9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-n5c6ccccc6c6ccccc65)c5ccccc5c34)n2)cc1
InChIInChI=1S/C44H27N3S/c1-3-14-28(15-4-1)36-26-37(29-16-5-2-6-17-29)46-44(45-36)35-23-13-22-34-42-33-21-8-7-20-32(33)40(27-41(42)48-43(34)35)47-38-24-11-9-18-30(38)31-19-10-12-25-39(31)47/h1-27H
InChIKeyGWJQWDUKAHLNHL-UHFFFAOYSA-N
MW629.79 g/mol
LogP12.10
Rot. Bonds4

About 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole

9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole (PubChem CID 164707461) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole.

Molecular Properties

Compound Name9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole
PubChem CID164707461
Molecular FormulaC44H27N3S
Molecular Weight629.79 g/mol
Exact Mass629.19
IUPAC Name9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-n5c6ccccc6c6ccccc65)c5ccccc5c34)n2)cc1
InChIInChI=1S/C44H27N3S/c1-3-14-28(15-4-1)36-26-37(29-16-5-2-6-17-29)46-44(45-36)35-23-13-22-34-42-33-21-8-7-20-32(33)40(27-41(42)48-43(34)35)47-38-24-11-9-18-30(38)31-19-10-12-25-39(31)47/h1-27H
InChIKeyGWJQWDUKAHLNHL-UHFFFAOYSA-N
XLogP12.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]carbazole
CID 166915189
9-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 153287600
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011010
9-[4-[4-(8-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164707420
9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276199
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole
CID 146664284
9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 146183218

Frequently Asked Questions

What is the IUPAC name of 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole?
The IUPAC name of 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole (CID 164707461) is 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole.
What is the SMILES notation for 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole?
The canonical SMILES for 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-n5c6ccccc6c6ccccc65)c5ccccc5c34)n2)cc1.
What is the InChIKey of 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole?
The InChIKey is GWJQWDUKAHLNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-14-28(15-4-1)36-26-37(29-16-5-2-6-17-29)46-44(45-36)35-23-13-22-34-42-33-21-8-7-20-32(33)40(27-41(42)48-43(34)35)47-38-24-11-9-18-30(38)31-19-10-12-25-39(31)47/h1-27H.
What are the key properties of 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole?
9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole has a molecular weight of 629.79 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]carbazole is sourced from PubChem (CID 164707461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).