5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine

C126H78N6 — CID 157359953

IUPAC5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2nc3cccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C46H28N2.C42H26N2.C38H24N2/c1-2-11-29(12-3-1)32-14-10-15-33(27-32)43-44(48-46-41-20-9-7-18-37(41)36-17-6-8-19-40(36)45(46)47-43)34-22-21-31-24-25-38-35-16-5-4-13-30(35)23-26-39(38)42(31)28-34;1-2-9-27(10-3-1)31-13-8-14-32(25-31)41-40(43-39-24-21-29-12-5-7-16-35(29)42(39)44-41)33-18-17-30-20-22-36-34-15-6-4-11-28(34)19-23-37(36)38(30)26-33;1-3-11-27(12-4-1)36-37(28-13-5-2-6-14-28)40-38-31(16-9-17-35(38)39-36)29-19-18-26-21-22-32-30-15-8-7-10-25(30)20-23-33(32)34(26)24-29/h1-28H;1-26H;1-24H
InChIKeyBINDJTJPWOTHES-UHFFFAOYSA-N
MW1676.05 g/mol
LogP33.73
Rot. Bonds9

About 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine

5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine (PubChem CID 157359953) has the molecular formula C126H78N6 and a molecular weight of 1676.05 g/mol. Its IUPAC name is 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
PubChem CID157359953
Molecular FormulaC126H78N6
Molecular Weight1676.05 g/mol
Exact Mass1674.63
IUPAC Name5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2nc3cccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C46H28N2.C42H26N2.C38H24N2/c1-2-11-29(12-3-1)32-14-10-15-33(27-32)43-44(48-46-41-20-9-7-18-37(41)36-17-6-8-19-40(36)45(46)47-43)34-22-21-31-24-25-38-35-16-5-4-13-30(35)23-26-39(38)42(31)28-34;1-2-9-27(10-3-1)31-13-8-14-32(25-31)41-40(43-39-24-21-29-12-5-7-16-35(29)42(39)44-41)33-18-17-30-20-22-36-34-15-6-4-11-28(34)19-23-37(36)38(30)26-33;1-3-11-27(12-4-1)36-37(28-13-5-2-6-14-28)40-38-31(16-9-17-35(38)39-36)29-19-18-26-21-22-32-30-15-8-7-10-25(30)20-23-33(32)34(26)24-29/h1-28H;1-26H;1-24H
InChIKeyBINDJTJPWOTHES-UHFFFAOYSA-N
XLogP33.73
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001676.05
LogP ≤ 533.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3-phenylphenyl)quinoxaline;2,3-bis(4-phenylphenyl)quinoxaline;5-(3,5-dinaphthalen-2-ylphenyl)-2,3-diphenylquinoxaline;5-(4-naphthalen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 159465562
5-(4-naphthalen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 146334552
10-(2,3-diphenylquinoxalin-5-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 149017319
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
CID 155769880
2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylbenzo[f]quinoxaline;2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylquinoxaline
CID 157197876
6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[c]phenanthridine
CID 153264969
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[c]phenanthridine
CID 148557011
2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)naphthalen-1-yl]-3-phenylquinoxaline;2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylbenzo[f]quinoxaline;2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylquinoxaline
CID 161422576
3-benzo[c]phenanthren-1-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-benzo[c]phenanthren-1-yl-4-phenyl-6-(8-phenyldibenzofuran-2-yl)-1,3,5-triazine;2-benzo[c]phenanthren-1-yl-4-(4-phenylphenyl)quinazoline;2-benzo[c]phenanthren-1-yl-3-(3-phenylphenyl)quinoxaline
CID 158271306
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-phenyl-3-(3-phenylphenyl)quinoxaline
CID 175058958
8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
CID 163585740

Frequently Asked Questions

What is the IUPAC name of 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine (CID 157359953) is 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4nc3-c3ccc4ccc5c6ccccc6ccc5c4c3)c2)cc1.c1ccc(-c2nc3cccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)c3nc2-c2ccccc2)cc1.
What is the InChIKey of 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine?
The InChIKey is BINDJTJPWOTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2.C42H26N2.C38H24N2/c1-2-11-29(12-3-1)32-14-10-15-33(27-32)43-44(48-46-41-20-9-7-18-37(41)36-17-6-8-19-40(36)45(46)47-43)34-22-21-31-24-25-38-35-16-5-4-13-30(35)23-26-39(38)42(31)28-34;1-2-9-27(10-3-1)31-13-8-14-32(25-31)41-40(43-39-24-21-29-12-5-7-16-35(29)42(39)44-41)33-18-17-30-20-22-36-34-15-6-4-11-28(34)19-23-37(36)38(30)26-33;1-3-11-27(12-4-1)36-37(28-13-5-2-6-14-28)40-38-31(16-9-17-35(38)39-36)29-19-18-26-21-22-32-30-15-8-7-10-25(30)20-23-33(32)34(26)24-29/h1-28H;1-26H;1-24H.
What are the key properties of 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine?
5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine has a molecular weight of 1676.05 g/mol, XLogP of 33.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 157359953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).