3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C39H27N3 — CID 129123174

IUPAC3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5ccc6c7ccccc7nn6c5)cc4)nc4ccccc4c3c21
InChIInChI=1S/C39H27N3/c1-39(2)32-12-6-3-9-27(32)28-20-21-31-36(37(28)39)30-11-5-7-13-33(30)40-38(31)25-17-15-24(16-18-25)26-19-22-35-29-10-4-8-14-34(29)41-42(35)23-26/h3-23H,1-2H3
InChIKeyDMVNDIRQOPFDDK-UHFFFAOYSA-N
MW537.67 g/mol
LogP9.83
Rot. Bonds2

About 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123174) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID129123174
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5ccc6c7ccccc7nn6c5)cc4)nc4ccccc4c3c21
InChIInChI=1S/C39H27N3/c1-39(2)32-12-6-3-9-27(32)28-20-21-31-36(37(28)39)30-11-5-7-13-33(30)40-38(31)25-17-15-24(16-18-25)26-19-22-35-29-10-4-8-14-34(29)41-42(35)23-26/h3-23H,1-2H3
InChIKeyDMVNDIRQOPFDDK-UHFFFAOYSA-N
XLogP9.83
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123174) is 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5ccc6c7ccccc7nn6c5)cc4)nc4ccccc4c3c21.
What is the InChIKey of 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is DMVNDIRQOPFDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-39(2)32-12-6-3-9-27(32)28-20-21-31-36(37(28)39)30-11-5-7-13-33(30)40-38(31)25-17-15-24(16-18-25)26-19-22-35-29-10-4-8-14-34(29)41-42(35)23-26/h3-23H,1-2H3.
What are the key properties of 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 537.67 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-14-(4-pyrido[1,2-b]indazol-8-ylphenyl)-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).