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

C34H20N2S — CID 129122688

IUPAC14-(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
SMILESc1ccc2c(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)cc3)nccc2c1
InChIInChI=1S/C34H20N2S/c1-2-8-24-21(7-1)17-18-35-33(24)22-13-15-23(16-14-22)34-29-20-32-28(26-10-4-6-12-31(26)37-32)19-27(29)25-9-3-5-11-30(25)36-34/h1-20H
InChIKeyRTUKASZKYXCDMV-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.64
Rot. Bonds2

About 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

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 (PubChem CID 129122688) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID129122688
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name14-(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
SMILESc1ccc2c(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)cc3)nccc2c1
InChIInChI=1S/C34H20N2S/c1-2-8-24-21(7-1)17-18-35-33(24)22-13-15-23(16-14-22)34-29-20-32-28(26-10-4-6-12-31(26)37-32)19-27(29)25-9-3-5-11-30(25)36-34/h1-20H
InChIKeyRTUKASZKYXCDMV-UHFFFAOYSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

14-(4-dibenzothiophen-4-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 129122879
14-(3-phenanthren-9-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 129122800
14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 129122771
12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123162
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
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
CID 147261870
21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 145067411
3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
CID 144508583
carbanide;iridium;1-phenylisoquinoline
CID 166502152
2-naphtho[6,7-b][1]benzothiol-10-yl-4-phenylquinazoline
CID 155473706
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
2-dibenzothiophen-2-yl-3-(4-naphthalen-2-ylphenyl)quinoxaline
CID 164956800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)cc3)nccc2c1.
What is the InChIKey of 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?
The InChIKey is RTUKASZKYXCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-8-24-21(7-1)17-18-35-33(24)22-13-15-23(16-14-22)34-29-20-32-28(26-10-4-6-12-31(26)37-32)19-27(29)25-9-3-5-11-30(25)36-34/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129122688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).