15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C56H35N5 — CID 144875969

IUPAC15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESC1=CC2C(C=C1n1c3cccc4ccc5cc(-c6ccncc6)cc1c5c43)c1cc(-n3c4cccc5ccc6cc(-c7ccncc7)cc3c6c54)ccc1N2c1ccccc1
InChIInChI=1S/C56H35N5/c1-2-8-42(9-3-1)59-47-18-16-43(60-49-10-4-6-36-12-14-38-28-40(34-20-24-57-25-21-34)30-51(60)55(38)53(36)49)32-45(47)46-33-44(17-19-48(46)59)61-50-11-5-7-37-13-15-39-29-41(35-22-26-58-27-23-35)31-52(61)56(39)54(37)50/h1-33,45,47H
InChIKeyQBSMJTBRLPBQST-UHFFFAOYSA-N
MW777.93 g/mol
LogP13.91
Rot. Bonds5

About 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 144875969) has the molecular formula C56H35N5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID144875969
Molecular FormulaC56H35N5
Molecular Weight777.93 g/mol
Exact Mass777.29
IUPAC Name15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESC1=CC2C(C=C1n1c3cccc4ccc5cc(-c6ccncc6)cc1c5c43)c1cc(-n3c4cccc5ccc6cc(-c7ccncc7)cc3c6c54)ccc1N2c1ccccc1
InChIInChI=1S/C56H35N5/c1-2-8-42(9-3-1)59-47-18-16-43(60-49-10-4-6-36-12-14-38-28-40(34-20-24-57-25-21-34)30-51(60)55(38)53(36)49)32-45(47)46-33-44(17-19-48(46)59)61-50-11-5-7-37-13-15-39-29-41(35-22-26-58-27-23-35)31-52(61)56(39)54(37)50/h1-33,45,47H
InChIKeyQBSMJTBRLPBQST-UHFFFAOYSA-N
XLogP13.91
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 144875969) is 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is C1=CC2C(C=C1n1c3cccc4ccc5cc(-c6ccncc6)cc1c5c43)c1cc(-n3c4cccc5ccc6cc(-c7ccncc7)cc3c6c54)ccc1N2c1ccccc1.
What is the InChIKey of 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is QBSMJTBRLPBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5/c1-2-8-42(9-3-1)59-47-18-16-43(60-49-10-4-6-36-12-14-38-28-40(34-20-24-57-25-21-34)30-51(60)55(38)53(36)49)32-45(47)46-33-44(17-19-48(46)59)61-50-11-5-7-37-13-15-39-29-41(35-22-26-58-27-23-35)31-52(61)56(39)54(37)50/h1-33,45,47H.
What are the key properties of 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 777.93 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[9-phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 144875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).