14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C36H21N3S — CID 129122288

IUPAC14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)nc(-c1ccc(-c3ccc4c5ccccc5nn4c3)cc1)c1ccc3sc4ccccc4c3c12
InChIInChI=1S/C36H21N3S/c1-5-11-30-25(7-1)31-19-17-24(21-39(31)38-30)22-13-15-23(16-14-22)36-28-18-20-33-35(27-9-3-6-12-32(27)40-33)34(28)26-8-2-4-10-29(26)37-36/h1-21H
InChIKeyMMIVFGFNYOBLQK-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.89
Rot. Bonds2

About 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122288) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129122288
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)nc(-c1ccc(-c3ccc4c5ccccc5nn4c3)cc1)c1ccc3sc4ccccc4c3c12
InChIInChI=1S/C36H21N3S/c1-5-11-30-25(7-1)31-19-17-24(21-39(31)38-30)22-13-15-23(16-14-22)36-28-18-20-33-35(27-9-3-6-12-32(27)40-33)34(28)26-8-2-4-10-29(26)37-36/h1-21H
InChIKeyMMIVFGFNYOBLQK-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'}

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Frequently Asked Questions

What is the IUPAC name of 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122288) is 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc2c(c1)nc(-c1ccc(-c3ccc4c5ccccc5nn4c3)cc1)c1ccc3sc4ccccc4c3c12.
What is the InChIKey of 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is MMIVFGFNYOBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-5-11-30-25(7-1)31-19-17-24(21-39(31)38-30)22-13-15-23(16-14-22)36-28-18-20-33-35(27-9-3-6-12-32(27)40-33)34(28)26-8-2-4-10-29(26)37-36/h1-21H.
What are the key properties of 14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-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-(4-pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).