6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline

C44H26N2 — CID 88544757

IUPAC6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
SMILESc1ccc2c(c1)cc(-c1cc3c(cc(-c4cc5ccccc5c5ccccc45)c4cccnc43)c3ncccc13)c1ccccc12
InChIInChI=1S/C44H26N2/c1-3-13-29-27(11-1)23-37(33-17-7-5-15-31(29)33)39-25-41-42(43-35(39)19-9-21-45-43)26-40(36-20-10-22-46-44(36)41)38-24-28-12-2-4-14-30(28)32-16-6-8-18-34(32)38/h1-26H
InChIKeyJQFIPBJOBKKDPP-UHFFFAOYSA-N
MW582.71 g/mol
LogP11.88
Rot. Bonds2

About 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline

6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline (PubChem CID 88544757) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline.

Molecular Properties

Compound Name6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
PubChem CID88544757
Molecular FormulaC44H26N2
Molecular Weight582.71 g/mol
Exact Mass582.21
IUPAC Name6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
SMILESc1ccc2c(c1)cc(-c1cc3c(cc(-c4cc5ccccc5c5ccccc45)c4cccnc43)c3ncccc13)c1ccccc12
InChIInChI=1S/C44H26N2/c1-3-13-29-27(11-1)23-37(33-17-7-5-15-31(29)33)39-25-41-42(43-35(39)19-9-21-45-43)26-40(36-20-10-22-46-44(36)41)38-24-28-12-2-4-14-30(28)32-16-6-8-18-34(32)38/h1-26H
InChIKeyJQFIPBJOBKKDPP-UHFFFAOYSA-N
XLogP11.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,12-dinaphthalen-2-ylnaphtho[1,2-h]quinoline
CID 151204837
5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491057
2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
CID 89137285
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
10-phenyl-5-(10-phenylbenzo[h]quinolin-5-yl)benzo[h]quinoline
CID 20606784
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534
12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline
CID 170197987
4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 170198011
CID 87856781
CID 87856781
benzo[h]quinoline;naphthalene
CID 175017782

Frequently Asked Questions

What is the IUPAC name of 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline?
The IUPAC name of 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline (CID 88544757) is 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline.
What is the SMILES notation for 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline?
The canonical SMILES for 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline is c1ccc2c(c1)cc(-c1cc3c(cc(-c4cc5ccccc5c5ccccc45)c4cccnc43)c3ncccc13)c1ccccc12.
What is the InChIKey of 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline?
The InChIKey is JQFIPBJOBKKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c1-3-13-29-27(11-1)23-37(33-17-7-5-15-31(29)33)39-25-41-42(43-35(39)19-9-21-45-43)26-40(36-20-10-22-46-44(36)41)38-24-28-12-2-4-14-30(28)32-16-6-8-18-34(32)38/h1-26H.
What are the key properties of 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline?
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline has a molecular weight of 582.71 g/mol, XLogP of 11.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline is sourced from PubChem (CID 88544757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).