5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole

C44H31N3S — CID 67149622

IUPAC5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(c2nc(-n3c4cc(C5C=C(c6ccccc6)C=CC5)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-16-11-17-31(26-30)32-22-23-36-39(27-32)47(38-25-24-34-33-18-8-10-21-40(33)48-43(34)41(36)38)44-45-37-20-9-7-19-35(37)42(46-44)29-14-5-2-6-15-29/h1-5,7-14,16,18-27,31H,6,15,17H2
InChIKeyJOUXTFDYBOEQIM-UHFFFAOYSA-N
MW633.82 g/mol
LogP11.96
Rot. Bonds4

About 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole

5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 67149622) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID67149622
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(c2nc(-n3c4cc(C5C=C(c6ccccc6)C=CC5)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-16-11-17-31(26-30)32-22-23-36-39(27-32)47(38-25-24-34-33-18-8-10-21-40(33)48-43(34)41(36)38)44-45-37-20-9-7-19-35(37)42(46-44)29-14-5-2-6-15-29/h1-5,7-14,16,18-27,31H,6,15,17H2
InChIKeyJOUXTFDYBOEQIM-UHFFFAOYSA-N
XLogP11.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149642
5-cyclohexa-1,5-dien-1-yl-2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 87287270
11-(4-phenylquinazolin-2-yl)-24-thia-11-azaheptacyclo[13.9.0.02,12.03,10.05,8.016,23.018,21]tetracosa-1(15),2(12),3(10),4,8,13,16(23),17,21-nonaene
CID 146658874
15-(4-dibenzofuran-4-ylquinazolin-2-yl)-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 118243020
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole
CID 166918955
22-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-8-hydroxy-8-(3-phenylphenyl)-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 134395964
12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 155485602
5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163545028
4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
CID 145186637
3-(1,9b-dihydrodibenzothiophen-4-yl)-9-[4-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]carbazole
CID 87160782

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole (CID 67149622) is 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole is C1=CCCC(c2nc(-n3c4cc(C5C=C(c6ccccc6)C=CC5)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1.
What is the InChIKey of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is JOUXTFDYBOEQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-16-11-17-31(26-30)32-22-23-36-39(27-32)47(38-25-24-34-33-18-8-10-21-40(33)48-43(34)41(36)38)44-45-37-20-9-7-19-35(37)42(46-44)29-14-5-2-6-15-29/h1-5,7-14,16,18-27,31H,6,15,17H2.
What are the key properties of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 633.82 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 67149622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).