9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole

C48H35N3S — CID 66807544

IUPAC9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole
SMILESC1=CCCC(c2nc(-c3ccc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)C=CCC5)c4ccccc34)nc3c2=CCCC=3)=C1
InChIInChI=1S/C48H35N3S/c1-2-13-30(14-3-1)46-39-19-6-9-22-41(39)49-48(50-46)38-26-28-43(34-16-5-4-15-33(34)38)51-42-23-10-7-17-35(42)40-29-31(25-27-44(40)51)32-20-12-21-37-36-18-8-11-24-45(36)52-47(32)37/h1-2,4-5,7-8,11-13,15-22,24-29H,3,6,9-10,14,23H2
InChIKeyLKTGWDYOTTVWDD-UHFFFAOYSA-N
MW685.90 g/mol
LogP11.32
Rot. Bonds4

About 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole

9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole (PubChem CID 66807544) has the molecular formula C48H35N3S and a molecular weight of 685.90 g/mol. Its IUPAC name is 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole
PubChem CID66807544
Molecular FormulaC48H35N3S
Molecular Weight685.90 g/mol
Exact Mass685.26
IUPAC Name9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole
SMILESC1=CCCC(c2nc(-c3ccc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)C=CCC5)c4ccccc34)nc3c2=CCCC=3)=C1
InChIInChI=1S/C48H35N3S/c1-2-13-30(14-3-1)46-39-19-6-9-22-41(39)49-48(50-46)38-26-28-43(34-16-5-4-15-33(34)38)51-42-23-10-7-17-35(42)40-29-31(25-27-44(40)51)32-20-12-21-37-36-18-8-11-24-45(36)52-47(32)37/h1-2,4-5,7-8,11-13,15-22,24-29H,3,6,9-10,14,23H2
InChIKeyLKTGWDYOTTVWDD-UHFFFAOYSA-N
XLogP11.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole with MolForge

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Related Compounds

3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
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
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
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
9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]carbazole
CID 166915189
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 170135163
9-[4-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphthalen-1-yl]carbazole
CID 168831657
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
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621069
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
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
9-[4-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]carbazole
CID 168831689

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole?
The IUPAC name of 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) is 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole.
What is the SMILES notation for 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole?
The canonical SMILES for 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole is C1=CCCC(c2nc(-c3ccc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)C=CCC5)c4ccccc34)nc3c2=CCCC=3)=C1.
What is the InChIKey of 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole?
The InChIKey is LKTGWDYOTTVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3S/c1-2-13-30(14-3-1)46-39-19-6-9-22-41(39)49-48(50-46)38-26-28-43(34-16-5-4-15-33(34)38)51-42-23-10-7-17-35(42)40-29-31(25-27-44(40)51)32-20-12-21-37-36-18-8-11-24-45(36)52-47(32)37/h1-2,4-5,7-8,11-13,15-22,24-29H,3,6,9-10,14,23H2.
What are the key properties of 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole?
9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole has a molecular weight of 685.90 g/mol, XLogP of 11.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole is sourced from PubChem (CID 66807544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).