10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline

C37H26N2S — CID 153391129

IUPAC10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline
SMILESC=C/C=C(\C=C/C)c1cccc2c1sc1c(-c3ccccc3-c3cccc4ccc5nccnc5c34)cccc12
InChIInChI=1S/C37H26N2S/c1-3-10-24(11-4-2)26-15-8-18-31-32-19-9-17-30(37(32)40-36(26)31)28-14-6-5-13-27(28)29-16-7-12-25-20-21-33-35(34(25)29)39-23-22-38-33/h3-23H,1H2,2H3/b11-4-,24-10+
InChIKeyXCLDPVOVXVLYLP-KRZZTHQPSA-N
MW530.70 g/mol
LogP10.63
Rot. Bonds5

About 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline

10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline (PubChem CID 153391129) has the molecular formula C37H26N2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline.

Molecular Properties

Compound Name10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline
PubChem CID153391129
Molecular FormulaC37H26N2S
Molecular Weight530.70 g/mol
Exact Mass530.18
IUPAC Name10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline
SMILESC=C/C=C(\C=C/C)c1cccc2c1sc1c(-c3ccccc3-c3cccc4ccc5nccnc5c34)cccc12
InChIInChI=1S/C37H26N2S/c1-3-10-24(11-4-2)26-15-8-18-31-32-19-9-17-30(37(32)40-36(26)31)28-14-6-5-13-27(28)29-16-7-12-25-20-21-33-35(34(25)29)39-23-22-38-33/h3-23H,1H2,2H3/b11-4-,24-10+
InChIKeyXCLDPVOVXVLYLP-KRZZTHQPSA-N
XLogP10.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
10-(6-phenyldibenzothiophen-4-yl)benzo[h]quinoline
CID 146300857
12-dibenzothiophen-4-yl-22,25-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294930
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
CID 144687861
4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142314162
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
CID 89197826
5-benzo[a]anthracen-1-ylquinoxaline
CID 143739658
4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-phenyldibenzothiophene
CID 144661693
4,6-di(triphenylen-1-yl)dibenzothiophene
CID 88552368
16,19-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 175569006
10-(6-benzo[h]quinolin-10-yl-2,8-diphenyldibenzothiophen-4-yl)benzo[h]quinoline
CID 146300783
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-phenylnaphthalene
CID 174100337

Frequently Asked Questions

What is the IUPAC name of 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline?
The IUPAC name of 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline (CID 153391129) is 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline.
What is the SMILES notation for 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline?
The canonical SMILES for 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline is C=C/C=C(\C=C/C)c1cccc2c1sc1c(-c3ccccc3-c3cccc4ccc5nccnc5c34)cccc12.
What is the InChIKey of 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline?
The InChIKey is XCLDPVOVXVLYLP-KRZZTHQPSA-N. The full InChI is InChI=1S/C37H26N2S/c1-3-10-24(11-4-2)26-15-8-18-31-32-19-9-17-30(37(32)40-36(26)31)28-14-6-5-13-27(28)29-16-7-12-25-20-21-33-35(34(25)29)39-23-22-38-33/h3-23H,1H2,2H3/b11-4-,24-10+.
What are the key properties of 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline?
10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline has a molecular weight of 530.70 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline is sourced from PubChem (CID 153391129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).