4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline

C37H21NS — CID 171057150

IUPAC4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
SMILESc1ccc2c(c1)ccc1c(-c3ccc4cc(-c5ccc6ccc7cccc8sc5c6c78)ccc4c3)nccc12
InChIInChI=1S/C37H21NS/c1-2-6-29-22(4-1)14-17-32-31(29)18-19-38-36(32)28-13-11-25-20-27(12-10-26(25)21-28)30-16-15-24-9-8-23-5-3-7-33-34(23)35(24)37(30)39-33/h1-21H
InChIKeyRXSFXLHWAKWPCJ-UHFFFAOYSA-N
MW511.65 g/mol
LogP10.83
Rot. Bonds2

About 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline

4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline (PubChem CID 171057150) has the molecular formula C37H21NS and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline.

Molecular Properties

Compound Name4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
PubChem CID171057150
Molecular FormulaC37H21NS
Molecular Weight511.65 g/mol
Exact Mass511.14
IUPAC Name4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
SMILESc1ccc2c(c1)ccc1c(-c3ccc4cc(-c5ccc6ccc7cccc8sc5c6c78)ccc4c3)nccc12
InChIInChI=1S/C37H21NS/c1-2-6-29-22(4-1)14-17-32-31(29)18-19-38-36(32)28-13-11-25-20-27(12-10-26(25)21-28)30-16-15-24-9-8-23-5-3-7-33-34(23)35(24)37(30)39-33/h1-21H
InChIKeyRXSFXLHWAKWPCJ-UHFFFAOYSA-N
XLogP10.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline with MolForge

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Related Compounds

2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057157
10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057143
2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
CID 171057182
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
3-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057219
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-1,3,5-triazine
CID 171051434
2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline
CID 171057171
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
1-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]pyridine;1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridine;1-(9,10-diphenylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 158257639
4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline
CID 140693665

Frequently Asked Questions

What is the IUPAC name of 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline?
The IUPAC name of 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline (CID 171057150) is 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline.
What is the SMILES notation for 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline?
The canonical SMILES for 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline is c1ccc2c(c1)ccc1c(-c3ccc4cc(-c5ccc6ccc7cccc8sc5c6c78)ccc4c3)nccc12.
What is the InChIKey of 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline?
The InChIKey is RXSFXLHWAKWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS/c1-2-6-29-22(4-1)14-17-32-31(29)18-19-38-36(32)28-13-11-25-20-27(12-10-26(25)21-28)30-16-15-24-9-8-23-5-3-7-33-34(23)35(24)37(30)39-33/h1-21H.
What are the key properties of 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline?
4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline has a molecular weight of 511.65 g/mol, XLogP of 10.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline is sourced from PubChem (CID 171057150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).