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

C44H29N3OS — CID 67149642

IUPAC5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(c2nc(-n3c4cc(C5CC=Cc6c5oc5ccccc65)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C44H29N3OS/c1-2-11-26(12-3-1)41-33-15-4-7-18-35(33)45-44(46-41)47-36-24-23-32-30-14-6-9-20-39(30)49-43(32)40(36)34-22-21-27(25-37(34)47)28-16-10-17-31-29-13-5-8-19-38(29)48-42(28)31/h1-2,4-11,13-15,17-25,28H,3,12,16H2
InChIKeyWOQQOAUPFOHYNH-UHFFFAOYSA-N
MW647.80 g/mol
LogP12.12
Rot. Bonds3

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

5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 67149642) has the molecular formula C44H29N3OS and a molecular weight of 647.80 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID67149642
Molecular FormulaC44H29N3OS
Molecular Weight647.80 g/mol
Exact Mass647.20
IUPAC Name5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(c2nc(-n3c4cc(C5CC=Cc6c5oc5ccccc65)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C44H29N3OS/c1-2-11-26(12-3-1)41-33-15-4-7-18-35(33)45-44(46-41)47-36-24-23-32-30-14-6-9-20-39(30)49-43(32)40(36)34-22-21-27(25-37(34)47)28-16-10-17-31-29-13-5-8-19-38(29)48-42(28)31/h1-2,4-11,13-15,17-25,28H,3,12,16H2
InChIKeyWOQQOAUPFOHYNH-UHFFFAOYSA-N
XLogP12.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
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
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 129193052
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
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
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224945
3-dibenzofuran-3-yl-9-(3-dibenzothiophen-4-ylphenyl)-6-(3,4-dihydrodibenzothiophen-4-yl)carbazole
CID 145108674
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-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-2-dibenzofuran-4-yl-3,4,7b,11a-tetrahydro-[1]benzofuro[3,2-c]carbazole
CID 88556599
18-(4-phenylquinazolin-2-yl)-12-[18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaen-21-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
CID 126496214
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole (CID 67149642) is 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole is C1=CCCC(c2nc(-n3c4cc(C5CC=Cc6c5oc5ccccc65)ccc4c4c5sc6ccccc6c5ccc43)nc3ccccc23)=C1.
What is the InChIKey of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is WOQQOAUPFOHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3OS/c1-2-11-26(12-3-1)41-33-15-4-7-18-35(33)45-44(46-41)47-36-24-23-32-30-14-6-9-20-39(30)49-43(32)40(36)34-22-21-27(25-37(34)47)28-16-10-17-31-29-13-5-8-19-38(29)48-42(28)31/h1-2,4-11,13-15,17-25,28H,3,12,16H2.
What are the key properties of 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 647.80 g/mol, XLogP of 12.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 67149642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).