3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C40H22S — CID 171057153

IUPAC3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESc1cc(-c2ccc3ccc4cccc5ccc2c3c45)c2ccc(-c3cc4ccc5cccc6sc(c3)c4c56)cc2c1
InChIInChI=1S/C40H22S/c1-4-23-10-11-26-14-18-33(34-19-15-24(5-1)37(23)38(26)34)32-8-2-7-28-20-27(16-17-31(28)32)30-21-29-13-12-25-6-3-9-35-39(25)40(29)36(22-30)41-35/h1-22H
InChIKeyFPLNZFWIMHLJAQ-UHFFFAOYSA-N
MW534.68 g/mol
LogP12.03
Rot. Bonds2

About 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 171057153) has the molecular formula C40H22S and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID171057153
Molecular FormulaC40H22S
Molecular Weight534.68 g/mol
Exact Mass534.14
IUPAC Name3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESc1cc(-c2ccc3ccc4cccc5ccc2c3c45)c2ccc(-c3cc4ccc5cccc6sc(c3)c4c56)cc2c1
InChIInChI=1S/C40H22S/c1-4-23-10-11-26-14-18-33(34-19-15-24(5-1)37(23)38(26)34)32-8-2-7-28-20-27(16-17-31(28)32)30-21-29-13-12-25-6-3-9-35-39(25)40(29)36(22-30)41-35/h1-22H
InChIKeyFPLNZFWIMHLJAQ-UHFFFAOYSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 512.03
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

3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 171057124
3-pyren-1-yldibenzothiophene
CID 139479782
2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057154
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
3-naphthalen-1-yl-7-pyren-1-yldibenzothiophene;3-naphthalen-2-yl-7-pyren-1-yldibenzothiophene;3-(2-phenylphenyl)-7-pyren-1-yldibenzothiophene;3-phenyl-7-(6-phenylpyren-1-yl)dibenzothiophene;3-phenyl-7-[4-(6-phenylpyren-1-yl)phenyl]dibenzothiophene;3-phenyl-7-(4-pyren-1-ylphenyl)dibenzothiophene
CID 158302671
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-[5-phenyl-2-(4-pyren-1-ylnaphthalen-2-yl)phenyl]pyrene
CID 169303011
1-pyren-4-ylpyrene
CID 71343129

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 171057153) is 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c2ccc(-c3cc4ccc5cccc6sc(c3)c4c56)cc2c1.
What is the InChIKey of 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is FPLNZFWIMHLJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22S/c1-4-23-10-11-26-14-18-33(34-19-15-24(5-1)37(23)38(26)34)32-8-2-7-28-20-27(16-17-31(28)32)30-21-29-13-12-25-6-3-9-35-39(25)40(29)36(22-30)41-35/h1-22H.
What are the key properties of 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 534.68 g/mol, XLogP of 12.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 171057153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).