3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline

C36H30N2 — CID 163468133

IUPAC3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccccc3)c2C1(C)C
InChIInChI=1S/C36H30N2/c1-35(2)29-20-11-10-17-26(29)27-18-12-19-28(31(27)36(35,3)4)34-32(24-14-6-5-7-15-24)37-30-22-21-23-13-8-9-16-25(23)33(30)38-34/h5-22H,1-4H3
InChIKeyRABCNJUCTCQWIB-UHFFFAOYSA-N
MW490.65 g/mol
LogP9.35
Rot. Bonds2

About 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline

3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline (PubChem CID 163468133) has the molecular formula C36H30N2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline.

Molecular Properties

Compound Name3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline
PubChem CID163468133
Molecular FormulaC36H30N2
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccccc3)c2C1(C)C
InChIInChI=1S/C36H30N2/c1-35(2)29-20-11-10-17-26(29)27-18-12-19-28(31(27)36(35,3)4)34-32(24-14-6-5-7-15-24)37-30-22-21-23-13-8-9-16-25(23)33(30)38-34/h5-22H,1-4H3
InChIKeyRABCNJUCTCQWIB-UHFFFAOYSA-N
XLogP9.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 59.35
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

2,4-diphenyl-6-[2-(9,9,10,10-tetramethyl-8-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine;3-phenyl-2-(9,9,10,10-tetramethyl-5-phenylphenanthren-2-yl)benzo[f]quinoxaline
CID 163530857
2-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-3-phenylbenzo[f]quinoxaline
CID 164721653
2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline
CID 156512713
3-(7,7-dimethylbenzo[c]fluoren-3-yl)-2-phenylbenzo[f]quinoxaline
CID 155465499
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
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
2,4-diphenyl-6-[3-[9,9,10,10-tetramethyl-6-(3-phenylphenyl)phenanthren-2-yl]naphthalen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[3-(9,9,10,10-tetraphenylphenanthren-3-yl)phenyl]-1,3,5-triazine;3-phenyl-2-[9,9,10,10-tetramethyl-6-(3-phenylphenyl)phenanthren-2-yl]benzo[f]quinoxaline
CID 163717674
3-[3-(11,11-diphenylbenzo[b]fluoren-7-yl)phenyl]-2-phenylbenzo[f]quinoxaline
CID 155465522
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline
CID 155465596
2,3-diphenyl-6-(9,9,10,10-tetramethylphenanthren-4-yl)quinoxaline
CID 163477160
2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-1-yl)-1,3,5-triazine
CID 163822142
2-(11,11-dimethylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline;3-(11,11-diphenylbenzo[b]fluoren-8-yl)-2-phenylbenzo[f]quinoxaline;2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylquinoxaline
CID 161218140

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline?
The IUPAC name of 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline (CID 163468133) is 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline.
What is the SMILES notation for 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline?
The canonical SMILES for 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline is CC1(C)c2ccccc2-c2cccc(-c3nc4c(ccc5ccccc54)nc3-c3ccccc3)c2C1(C)C.
What is the InChIKey of 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline?
The InChIKey is RABCNJUCTCQWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2/c1-35(2)29-20-11-10-17-26(29)27-18-12-19-28(31(27)36(35,3)4)34-32(24-14-6-5-7-15-24)37-30-22-21-23-13-8-9-16-25(23)33(30)38-34/h5-22H,1-4H3.
What are the key properties of 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline?
3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline has a molecular weight of 490.65 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline is sourced from PubChem (CID 163468133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).