4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C54H33N5 — CID 118137505

IUPAC4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESc1ccc(-c2cc(-c3ccccn3)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)c5ccc6c(-n7c8ccccc8c8ccccc87)ccc3c6c54)c2)nc1
InChIInChI=1S/C54H33N5/c1-5-19-45-37(13-1)38-14-2-6-20-46(38)58(45)49-25-27-51-53-41(49)23-24-42-50(59-47-21-7-3-15-39(47)40-16-4-8-22-48(40)59)26-28-52(54(42)53)57(51)36-32-34(43-17-9-11-29-55-43)31-35(33-36)44-18-10-12-30-56-44/h1-33H
InChIKeyCJVJRGZFLBCBLZ-UHFFFAOYSA-N
MW751.89 g/mol
LogP13.69
Rot. Bonds5

About 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 118137505) has the molecular formula C54H33N5 and a molecular weight of 751.89 g/mol. Its IUPAC name is 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID118137505
Molecular FormulaC54H33N5
Molecular Weight751.89 g/mol
Exact Mass751.27
IUPAC Name4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESc1ccc(-c2cc(-c3ccccn3)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)c5ccc6c(-n7c8ccccc8c8ccccc87)ccc3c6c54)c2)nc1
InChIInChI=1S/C54H33N5/c1-5-19-45-37(13-1)38-14-2-6-20-46(38)58(45)49-25-27-51-53-41(49)23-24-42-50(59-47-21-7-3-15-39(47)40-16-4-8-22-48(40)59)26-28-52(54(42)53)57(51)36-32-34(43-17-9-11-29-55-43)31-35(33-36)44-18-10-12-30-56-44/h1-33H
InChIKeyCJVJRGZFLBCBLZ-UHFFFAOYSA-N
XLogP13.69
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 118137505) is 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is c1ccc(-c2cc(-c3ccccn3)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)c5ccc6c(-n7c8ccccc8c8ccccc87)ccc3c6c54)c2)nc1.
What is the InChIKey of 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is CJVJRGZFLBCBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5/c1-5-19-45-37(13-1)38-14-2-6-20-46(38)58(45)49-25-27-51-53-41(49)23-24-42-50(59-47-21-7-3-15-39(47)40-16-4-8-22-48(40)59)26-28-52(54(42)53)57(51)36-32-34(43-17-9-11-29-55-43)31-35(33-36)44-18-10-12-30-56-44/h1-33H.
What are the key properties of 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 751.89 g/mol, XLogP of 13.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 118137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).