9-pyren-2-ylnaphtho[2,1-b][1]benzothiole

C32H18S — CID 139341390

IUPAC9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1sc3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc3c12
InChIInChI=1S/C32H18S/c1-2-7-26-19(4-1)13-15-28-32(26)27-14-12-22(18-29(27)33-28)25-16-23-10-8-20-5-3-6-21-9-11-24(17-25)31(23)30(20)21/h1-18H
InChIKeyZMNJUJRVUYWQSH-UHFFFAOYSA-N
MW434.56 g/mol
LogP9.77
Rot. Bonds1

About 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole

9-pyren-2-ylnaphtho[2,1-b][1]benzothiole (PubChem CID 139341390) has the molecular formula C32H18S and a molecular weight of 434.56 g/mol. Its IUPAC name is 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
PubChem CID139341390
Molecular FormulaC32H18S
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC Name9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1sc3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc3c12
InChIInChI=1S/C32H18S/c1-2-7-26-19(4-1)13-15-28-32(26)27-14-12-22(18-29(27)33-28)25-16-23-10-8-20-5-3-6-21-9-11-24(17-25)31(23)30(20)21/h1-18H
InChIKeyZMNJUJRVUYWQSH-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 118616526
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
N-[4-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-9-amine
CID 118616822
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427490
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796

Frequently Asked Questions

What is the IUPAC name of 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole?
The IUPAC name of 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole (CID 139341390) is 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole?
The canonical SMILES for 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole is c1ccc2c(c1)ccc1sc3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc3c12.
What is the InChIKey of 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole?
The InChIKey is ZMNJUJRVUYWQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18S/c1-2-7-26-19(4-1)13-15-28-32(26)27-14-12-22(18-29(27)33-28)25-16-23-10-8-20-5-3-6-21-9-11-24(17-25)31(23)30(20)21/h1-18H.
What are the key properties of 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole?
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole has a molecular weight of 434.56 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyren-2-ylnaphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 139341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).