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

C50H39N3S — CID 87160782

IUPAC3-(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
SMILESC1=CCCC(C2=CC=CC(C3C=CC=C(c4nc(-n5c6ccccc6c6cc(C7=C8Sc9ccccc9C8CC=C7)ccc65)nc5ccccc45)C3)C2)=C1
InChIInChI=1S/C50H39N3S/c1-2-13-32(14-3-1)33-15-10-16-34(29-33)35-17-11-18-37(30-35)48-42-21-4-7-24-44(42)51-50(52-48)53-45-25-8-5-19-39(45)43-31-36(27-28-46(43)53)38-22-12-23-41-40-20-6-9-26-47(40)54-49(38)41/h1-2,4-13,15-22,24-28,31,34-35,41H,3,14,23,29-30H2
InChIKeyHHMBAROYUBDGDH-UHFFFAOYSA-N
MW713.95 g/mol
LogP13.03
Rot. Bonds5

About 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

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 (PubChem CID 87160782) has the molecular formula C50H39N3S and a molecular weight of 713.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID87160782
Molecular FormulaC50H39N3S
Molecular Weight713.95 g/mol
Exact Mass713.29
IUPAC Name3-(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
SMILESC1=CCCC(C2=CC=CC(C3C=CC=C(c4nc(-n5c6ccccc6c6cc(C7=C8Sc9ccccc9C8CC=C7)ccc65)nc5ccccc45)C3)C2)=C1
InChIInChI=1S/C50H39N3S/c1-2-13-32(14-3-1)33-15-10-16-34(29-33)35-17-11-18-37(30-35)48-42-21-4-7-24-44(42)51-50(52-48)53-45-25-8-5-19-39(45)43-31-36(27-28-46(43)53)38-22-12-23-41-40-20-6-9-26-47(40)54-49(38)41/h1-2,4-13,15-22,24-28,31,34-35,41H,3,14,23,29-30H2
InChIKeyHHMBAROYUBDGDH-UHFFFAOYSA-N
XLogP13.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 129054572
CID 147577669
CID 147577669
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3,4-dihydrodibenzofuran-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149642
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212
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
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
3-[9-[4-[5-(4-cyclohexa-1,3-dien-1-yl-3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 134236515
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 146176762
3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene
CID 167262797
11-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-12,12-dimethyl-4b,11b-dihydroindeno[2,1-a]carbazole
CID 87287282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(C2=CC=CC(C3C=CC=C(c4nc(-n5c6ccccc6c6cc(C7=C8Sc9ccccc9C8CC=C7)ccc65)nc5ccccc45)C3)C2)=C1.
What is the InChIKey of 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?
The InChIKey is HHMBAROYUBDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3S/c1-2-13-32(14-3-1)33-15-10-16-34(29-33)35-17-11-18-37(30-35)48-42-21-4-7-24-44(42)51-50(52-48)53-45-25-8-5-19-39(45)43-31-36(27-28-46(43)53)38-22-12-23-41-40-20-6-9-26-47(40)54-49(38)41/h1-2,4-13,15-22,24-28,31,34-35,41H,3,14,23,29-30H2.
What are the key properties of 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?
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 has a molecular weight of 713.95 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87160782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).