1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline

C29H17NS — CID 154600640

IUPAC1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline
SMILESc1ccc2cc3cc4c(cc3cc2c1)sc1ccc(-c2nccc3ccccc23)cc14
InChIInChI=1S/C29H17NS/c1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29/h1-17H
InChIKeyMUUMEWOQWCESSZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP8.58
Rot. Bonds1

About 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline

1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline (PubChem CID 154600640) has the molecular formula C29H17NS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline.

Molecular Properties

Compound Name1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline
PubChem CID154600640
Molecular FormulaC29H17NS
Molecular Weight411.53 g/mol
Exact Mass411.11
IUPAC Name1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline
SMILESc1ccc2cc3cc4c(cc3cc2c1)sc1ccc(-c2nccc3ccccc23)cc14
InChIInChI=1S/C29H17NS/c1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29/h1-17H
InChIKeyMUUMEWOQWCESSZ-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 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline with MolForge

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Related Compounds

14-(4-isoquinolin-1-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122688
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
carbanide;iridium;1-phenylisoquinoline
CID 166502152
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine
CID 168746356
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061
2-dibenzothiophen-2-yl-3-(4-naphthalen-2-ylphenyl)quinoxaline
CID 164956800
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
2-(4-naphtho[3,2-b][1]benzothiol-8-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 155474116

Frequently Asked Questions

What is the IUPAC name of 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline?
The IUPAC name of 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline (CID 154600640) is 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline.
What is the SMILES notation for 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline?
The canonical SMILES for 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline is c1ccc2cc3cc4c(cc3cc2c1)sc1ccc(-c2nccc3ccccc23)cc14.
What is the InChIKey of 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline?
The InChIKey is MUUMEWOQWCESSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NS/c1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29/h1-17H.
What are the key properties of 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline?
1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-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 1-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)isoquinoline is sourced from PubChem (CID 154600640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).