10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C53H31N3 — CID 121286301

IUPAC10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)c1cc(-c3ccc(-c4cncc(-c5ccc(-c6cc7c8ccccc8n8c9ccccc9c(c6)c78)cc5)c4)cc3)cc3c4ccccc4n2c13
InChIInChI=1S/C53H31N3/c1-5-13-48-40(9-1)44-26-36(27-45-41-10-2-6-14-49(41)55(48)52(44)45)32-17-21-34(22-18-32)38-25-39(31-54-30-38)35-23-19-33(20-24-35)37-28-46-42-11-3-7-15-50(42)56-51-16-8-4-12-43(51)47(29-37)53(46)56/h1-31H
InChIKeyKKXCZLRVQIMLAC-UHFFFAOYSA-N
MW709.85 g/mol
LogP14.05
Rot. Bonds4

About 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 121286301) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID121286301
Molecular FormulaC53H31N3
Molecular Weight709.85 g/mol
Exact Mass709.25
IUPAC Name10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)c1cc(-c3ccc(-c4cncc(-c5ccc(-c6cc7c8ccccc8n8c9ccccc9c(c6)c78)cc5)c4)cc3)cc3c4ccccc4n2c13
InChIInChI=1S/C53H31N3/c1-5-13-48-40(9-1)44-26-36(27-45-41-10-2-6-14-49(41)55(48)52(44)45)32-17-21-34(22-18-32)38-25-39(31-54-30-38)35-23-19-33(20-24-35)37-28-46-42-11-3-7-15-50(42)56-51-16-8-4-12-43(51)47(29-37)53(46)56/h1-31H
InChIKeyKKXCZLRVQIMLAC-UHFFFAOYSA-N
XLogP14.05
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 121286301) is 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)c1cc(-c3ccc(-c4cncc(-c5ccc(-c6cc7c8ccccc8n8c9ccccc9c(c6)c78)cc5)c4)cc3)cc3c4ccccc4n2c13.
What is the InChIKey of 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is KKXCZLRVQIMLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3/c1-5-13-48-40(9-1)44-26-36(27-45-41-10-2-6-14-49(41)55(48)52(44)45)32-17-21-34(22-18-32)38-25-39(31-54-30-38)35-23-19-33(20-24-35)37-28-46-42-11-3-7-15-50(42)56-51-16-8-4-12-43(51)47(29-37)53(46)56/h1-31H.
What are the key properties of 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 709.85 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 121286301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).