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

C50H41N3S — CID 87287270

IUPAC5-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
SMILESC1=CCCC(C2=CC=C(c3nc(C4C=CC(C5C=c6c(n(C7=CCCC=C7)c7ccc8c9ccccc9sc8c67)=CC5)=CC4)nc4ccccc34)CC2)=C1
InChIInChI=1S/C50H41N3S/c1-3-11-32(12-4-1)33-19-23-35(24-20-33)48-41-16-7-9-17-43(41)51-50(52-48)36-25-21-34(22-26-36)37-27-29-44-42(31-37)47-45(53(44)38-13-5-2-6-14-38)30-28-40-39-15-8-10-18-46(39)54-49(40)47/h1,3,5,7-11,13-19,21-23,25,28-31,36-37H,2,4,6,12,20,24,26-27H2
InChIKeyZEOJANWNTRGUFN-UHFFFAOYSA-N
MW715.97 g/mol
LogP11.77
Rot. Bonds5

About 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

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 (PubChem CID 87287270) has the molecular formula C50H41N3S and a molecular weight of 715.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID87287270
Molecular FormulaC50H41N3S
Molecular Weight715.97 g/mol
Exact Mass715.30
IUPAC Name5-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
SMILESC1=CCCC(C2=CC=C(c3nc(C4C=CC(C5C=c6c(n(C7=CCCC=C7)c7ccc8c9ccccc9sc8c67)=CC5)=CC4)nc4ccccc34)CC2)=C1
InChIInChI=1S/C50H41N3S/c1-3-11-32(12-4-1)33-19-23-35(24-20-33)48-41-16-7-9-17-43(41)51-50(52-48)36-25-21-34(22-26-36)37-27-29-44-42(31-37)47-45(53(44)38-13-5-2-6-14-38)30-28-40-39-15-8-10-18-46(39)54-49(40)47/h1,3,5,7-11,13-19,21-23,25,28-31,36-37H,2,4,6,12,20,24,26-27H2
InChIKeyZEOJANWNTRGUFN-UHFFFAOYSA-N
XLogP11.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.97
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149642
7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole
CID 87160689
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole
CID 66807544
6-[2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 153304570
2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline
CID 146497736
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 142347167
3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 139421175
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-4-yl-7,8-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163576681
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(C2=CC=C(c3nc(C4C=CC(C5C=c6c(n(C7=CCCC=C7)c7ccc8c9ccccc9sc8c67)=CC5)=CC4)nc4ccccc34)CC2)=C1.
What is the InChIKey of 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?
The InChIKey is ZEOJANWNTRGUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N3S/c1-3-11-32(12-4-1)33-19-23-35(24-20-33)48-41-16-7-9-17-43(41)51-50(52-48)36-25-21-34(22-26-36)37-27-29-44-42(31-37)47-45(53(44)38-13-5-2-6-14-38)30-28-40-39-15-8-10-18-46(39)54-49(40)47/h1,3,5,7-11,13-19,21-23,25,28-31,36-37H,2,4,6,12,20,24,26-27H2.
What are the key properties of 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?
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 has a molecular weight of 715.97 g/mol, XLogP of 11.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87287270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).