3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine

C57H39N5 — CID 90125585

IUPAC3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc5c4c3c(c2)n5-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1
InChIInChI=1S/C57H39N5/c1-6-18-43(19-7-1)59(44-20-8-2-9-21-44)49-36-41-30-31-42-37-50(60(45-22-10-3-11-23-45)46-24-12-4-13-25-46)39-54-56(42)55(41)53(38-49)61(54)48-34-32-40(33-35-48)57-58-51-28-16-17-29-52(51)62(57)47-26-14-5-15-27-47/h1-39H
InChIKeyJGWUHCIOLSPPFX-UHFFFAOYSA-N
MW793.97 g/mol
LogP15.32
Rot. Bonds9

About 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine

3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine (PubChem CID 90125585) has the molecular formula C57H39N5 and a molecular weight of 793.97 g/mol. Its IUPAC name is 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine.

Molecular Properties

Compound Name3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
PubChem CID90125585
Molecular FormulaC57H39N5
Molecular Weight793.97 g/mol
Exact Mass793.32
IUPAC Name3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc5c4c3c(c2)n5-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1
InChIInChI=1S/C57H39N5/c1-6-18-43(19-7-1)59(44-20-8-2-9-21-44)49-36-41-30-31-42-37-50(60(45-22-10-3-11-23-45)46-24-12-4-13-25-46)39-54-56(42)55(41)53(38-49)61(54)48-34-32-40(33-35-48)57-58-51-28-16-17-29-52(51)62(57)47-26-14-5-15-27-47/h1-39H
InChIKeyJGWUHCIOLSPPFX-UHFFFAOYSA-N
XLogP15.32
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The IUPAC name of 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine (CID 90125585) is 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine.
What is the SMILES notation for 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The canonical SMILES for 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine is c1ccc(N(c2ccccc2)c2cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc5c4c3c(c2)n5-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The InChIKey is JGWUHCIOLSPPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N5/c1-6-18-43(19-7-1)59(44-20-8-2-9-21-44)49-36-41-30-31-42-37-50(60(45-22-10-3-11-23-45)46-24-12-4-13-25-46)39-54-56(42)55(41)53(38-49)61(54)48-34-32-40(33-35-48)57-58-51-28-16-17-29-52(51)62(57)47-26-14-5-15-27-47/h1-39H.
What are the key properties of 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine has a molecular weight of 793.97 g/mol, XLogP of 15.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine is sourced from PubChem (CID 90125585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).