12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

C56H34N2 — CID 129176197

IUPAC12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)cc2)c2ccccc23)cc1
InChIInChI=1S/C56H34N2/c1-3-15-37(16-4-1)55-49-33-46(41-21-9-11-23-43(41)53(49)45-25-13-14-26-51(45)57-55)35-27-29-36(30-28-35)47-34-50-54(44-24-12-10-22-42(44)47)48-31-39-19-7-8-20-40(39)32-52(48)58-56(50)38-17-5-2-6-18-38/h1-34H
InChIKeyHAAHUBRKADANLR-UHFFFAOYSA-N
MW734.90 g/mol
LogP15.22
Rot. Bonds4

About 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (PubChem CID 129176197) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
PubChem CID129176197
Molecular FormulaC56H34N2
Molecular Weight734.90 g/mol
Exact Mass734.27
IUPAC Name12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)cc2)c2ccccc23)cc1
InChIInChI=1S/C56H34N2/c1-3-15-37(16-4-1)55-49-33-46(41-21-9-11-23-43(41)53(49)45-25-13-14-26-51(45)57-55)35-27-29-36(30-28-35)47-34-50-54(44-24-12-10-22-42(44)47)48-31-39-19-7-8-20-40(39)32-52(48)58-56(50)38-17-5-2-6-18-38/h1-34H
InChIKeyHAAHUBRKADANLR-UHFFFAOYSA-N
XLogP15.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176316
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605623
6-naphthalen-2-yl-8-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665734
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741
6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665748
N,N-diphenyl-4-[8-[4-(4-phenylphenyl)quinolin-2-yl]benzo[k]phenanthridin-6-yl]aniline
CID 171055301
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605693

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The IUPAC name of 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (CID 129176197) is 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.
What is the SMILES notation for 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The canonical SMILES for 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc5c(-c6ccccc6)nc6cc7ccccc7cc6c5c5ccccc45)cc2)c2ccccc23)cc1.
What is the InChIKey of 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The InChIKey is HAAHUBRKADANLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2/c1-3-15-37(16-4-1)55-49-33-46(41-21-9-11-23-43(41)53(49)45-25-13-14-26-51(45)57-55)35-27-29-36(30-28-35)47-34-50-54(44-24-12-10-22-42(44)47)48-31-39-19-7-8-20-40(39)32-52(48)58-56(50)38-17-5-2-6-18-38/h1-34H.
What are the key properties of 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene has a molecular weight of 734.90 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is sourced from PubChem (CID 129176197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).