3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline

C29H17NS — CID 154600565

IUPAC3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline
SMILESc1ccc2cc(-c3cccc4sc5cc6cc7ccccc7cc6cc5c34)ncc2c1
InChIInChI=1S/C29H17NS/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26/h1-17H
InChIKeyPOBFJKXYBAKADX-UHFFFAOYSA-N
MW411.53 g/mol
LogP8.58
Rot. Bonds1

About 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline

3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline (PubChem CID 154600565) has the molecular formula C29H17NS and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline.

Molecular Properties

Compound Name3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline
PubChem CID154600565
Molecular FormulaC29H17NS
Molecular Weight411.53 g/mol
Exact Mass411.11
IUPAC Name3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline
SMILESc1ccc2cc(-c3cccc4sc5cc6cc7ccccc7cc6cc5c34)ncc2c1
InChIInChI=1S/C29H17NS/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26/h1-17H
InChIKeyPOBFJKXYBAKADX-UHFFFAOYSA-N
XLogP8.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline with MolForge

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Related Compounds

2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 142294258
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
9-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-b]pyridine
CID 168745792
(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid
CID 142752822
9-(1,6-naphthyridin-7-yl)-[1]benzothiolo[3,2-b]pyridine
CID 168746906
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
5-naphtho[2,1-b][1]benzothiol-8-yl-2-(10-phenylanthracen-9-yl)pyridine;5-naphtho[2,3-b][1]benzothiol-1-yl-2-(10-phenylanthracen-9-yl)pyridine;5-(4-naphtho[2,3-b][1]benzothiol-2-ylphenyl)-2-(10-phenylanthracen-9-yl)pyridine
CID 158872561
3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline
CID 174301974
3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
CID 170212343

Frequently Asked Questions

What is the IUPAC name of 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline?
The IUPAC name of 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline (CID 154600565) is 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline.
What is the SMILES notation for 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline?
The canonical SMILES for 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline is c1ccc2cc(-c3cccc4sc5cc6cc7ccccc7cc6cc5c34)ncc2c1.
What is the InChIKey of 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline?
The InChIKey is POBFJKXYBAKADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NS/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26/h1-17H.
What are the key properties of 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline?
3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline has a molecular weight of 411.53 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline is sourced from PubChem (CID 154600565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).