14-(3-pyrido[1,2-b]indazol-8-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

C36H21N3S — CID 129122823

IUPAC14-(3-pyrido[1,2-b]indazol-8-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
SMILESc1cc(-c2ccc3c4ccccc4nn3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C36H21N3S/c1-4-13-31-25(10-1)28-19-29-26-11-3-6-15-34(26)40-35(29)20-30(28)36(37-31)23-9-7-8-22(18-23)24-16-17-33-27-12-2-5-14-32(27)38-39(33)21-24/h1-21H
InChIKeyCQDUQZQNIWPZHN-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.89
Rot. Bonds2

About 14-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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 129122823) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 14-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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 CID129122823
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name14-(3-pyrido[1,2-b]indazol-8-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
SMILESc1cc(-c2ccc3c4ccccc4nn3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C36H21N3S/c1-4-13-31-25(10-1)28-19-29-26-11-3-6-15-34(26)40-35(29)20-30(28)36(37-31)23-9-7-8-22(18-23)24-16-17-33-27-12-2-5-14-32(27)38-39(33)21-24/h1-21H
InChIKeyCQDUQZQNIWPZHN-UHFFFAOYSA-N
XLogP9.89
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(3-pyrido[1,2-b]indazol-8-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-4-(1-piperidin-4-ylpyrazol-3-yl)-8-thiophen-2-ylquinoline
CID 162650545
2-Phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline
CID 162661162
4-(5-dibenzothiophen-2-yl-2H-triazol-4-yl)quinoline
CID 177660418
1-(4-Fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline
CID 16733959
4-(5-Methylsulfanylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 22031774
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
CID 22031798
4-[2-(5-Methylsulfanylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 22032266
6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
CID 68812044
6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
CID 68815725
1-(4-Fluorophenyl)-3-(4-methylsulfanylphenyl)-5-(3-pyridyl)pyrazolo[3,4-f]isoquinoline
CID 69256048
22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250088
5-Cyclopropyl-1-dibenzothiophen-2-yl-8-fluoro-2-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline
CID 90297608

Frequently Asked Questions

What is the IUPAC name of 14-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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 129122823) is 14-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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 c1cc(-c2ccc3c4ccccc4nn3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1.
What is the InChIKey of 14-(3-pyrido[1,2-b]indazol-8-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 CQDUQZQNIWPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-4-13-31-25(10-1)28-19-29-26-11-3-6-15-34(26)40-35(29)20-30(28)36(37-31)23-9-7-8-22(18-23)24-16-17-33-27-12-2-5-14-32(27)38-39(33)21-24/h1-21H.
What are the key properties of 14-(3-pyrido[1,2-b]indazol-8-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-(3-pyrido[1,2-b]indazol-8-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 527.65 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-pyrido[1,2-b]indazol-8-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 129122823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).