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

C45H30N2 — CID 164721653

IUPAC2-(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
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6nc7c(ccc8ccccc87)nc6-c6ccccc6)ccc5c43)c21
InChIInChI=1S/C45H30N2/c1-45(2)38-15-9-8-14-34(38)36-24-23-35-37(41(36)45)22-18-28-16-17-30-26-31(19-21-32(30)40(28)35)43-42(29-11-4-3-5-12-29)46-39-25-20-27-10-6-7-13-33(27)44(39)47-43/h3-26H,1-2H3
InChIKeyISQZFPMDLHUPIJ-UHFFFAOYSA-N
MW598.75 g/mol
LogP11.88
Rot. Bonds2

About 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

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 (PubChem CID 164721653) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164721653
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name2-(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
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6nc7c(ccc8ccccc87)nc6-c6ccccc6)ccc5c43)c21
InChIInChI=1S/C45H30N2/c1-45(2)38-15-9-8-14-34(38)36-24-23-35-37(41(36)45)22-18-28-16-17-30-26-31(19-21-32(30)40(28)35)43-42(29-11-4-3-5-12-29)46-39-25-20-27-10-6-7-13-33(27)44(39)47-43/h3-26H,1-2H3
InChIKeyISQZFPMDLHUPIJ-UHFFFAOYSA-N
XLogP11.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
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'}

Analyze 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 with MolForge

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Related Compounds

3-(7,7-dimethylbenzo[c]fluoren-3-yl)-2-phenylbenzo[f]quinoxaline
CID 155465499
2-dibenzofuran-3-yl-3-(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)quinoxaline
CID 163833115
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-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-3-phenylquinoxaline
CID 164721534
2-(23,23-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaenyl)-3-phenylquinoxaline
CID 164721777
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
16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)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-dodecaen-6-amine
CID 164721855
3-phenyl-2-(9,9,10,10-tetramethylphenanthren-1-yl)benzo[f]quinoxaline
CID 163468133
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
3-phenyl-2-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)benzo[f]quinoxaline
CID 164721432
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline
CID 155465596
3-[3-(11,11-diphenylbenzo[b]fluoren-7-yl)phenyl]-2-phenylbenzo[f]quinoxaline
CID 155465522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6nc7c(ccc8ccccc87)nc6-c6ccccc6)ccc5c43)c21.
What is the InChIKey of 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?
The InChIKey is ISQZFPMDLHUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-45(2)38-15-9-8-14-34(38)36-24-23-35-37(41(36)45)22-18-28-16-17-30-26-31(19-21-32(30)40(28)35)43-42(29-11-4-3-5-12-29)46-39-25-20-27-10-6-7-13-33(27)44(39)47-43/h3-26H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 598.75 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 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 is sourced from PubChem (CID 164721653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).