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

C41H28N2 — CID 164721777

IUPAC2-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc5cc(-c6nc7ccccc7nc6-c6ccccc6)ccc5c4c3cc21
InChIInChI=1S/C41H28N2/c1-41(2)34-13-7-6-12-31(34)33-23-28-19-17-25-16-18-27-22-29(20-21-30(27)38(25)32(28)24-35(33)41)40-39(26-10-4-3-5-11-26)42-36-14-8-9-15-37(36)43-40/h3-24H,1-2H3
InChIKeyCVMFTCNNDLAYEZ-UHFFFAOYSA-N
MW548.69 g/mol
LogP10.73
Rot. Bonds2

About 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

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 (PubChem CID 164721777) has the molecular formula C41H28N2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164721777
Molecular FormulaC41H28N2
Molecular Weight548.69 g/mol
Exact Mass548.23
IUPAC Name2-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc5cc(-c6nc7ccccc7nc6-c6ccccc6)ccc5c4c3cc21
InChIInChI=1S/C41H28N2/c1-41(2)34-13-7-6-12-31(34)33-23-28-19-17-25-16-18-27-22-29(20-21-30(27)38(25)32(28)24-35(33)41)40-39(26-10-4-3-5-11-26)42-36-14-8-9-15-37(36)43-40/h3-24H,1-2H3
InChIKeyCVMFTCNNDLAYEZ-UHFFFAOYSA-N
XLogP10.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-(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)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 164721888
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-(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
6-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-2,3-diphenylquinoxaline
CID 59196250
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-(7,7-diphenylbenzo[c]fluoren-3-yl)-3-phenylquinoxaline
CID 155465500
3-(7,7-dimethylbenzo[c]fluoren-3-yl)-2-phenylbenzo[f]quinoxaline
CID 155465499
10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123499931
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
16-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123570677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3ccc4ccc5cc(-c6nc7ccccc7nc6-c6ccccc6)ccc5c4c3cc21.
What is the InChIKey of 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?
The InChIKey is CVMFTCNNDLAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2/c1-41(2)34-13-7-6-12-31(34)33-23-28-19-17-25-16-18-27-22-29(20-21-30(27)38(25)32(28)24-35(33)41)40-39(26-10-4-3-5-11-26)42-36-14-8-9-15-37(36)43-40/h3-24H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 548.69 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164721777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).