9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole

C49H42N4S — CID 163614531

IUPAC9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(c2cc(C3=CNCC=C3)cc(C3=NC(N4C5C=CC=CC5C5C=CC(C6C=Cc7sc8ccccc8c7C6)=CC54)Nc4ccccc43)c2)=C1
InChIInChI=1S/C49H42N4S/c1-2-11-31(12-3-1)35-25-36(34-13-10-24-50-30-34)27-37(26-35)48-41-16-4-7-17-43(41)51-49(52-48)53-44-18-8-5-14-38(44)39-22-20-33(29-45(39)53)32-21-23-47-42(28-32)40-15-6-9-19-46(40)54-47/h1-2,4-11,13-23,25-27,29-30,32,38-39,44-45,49-51H,3,12,24,28H2
InChIKeyJTSCSXLOFPCOQJ-UHFFFAOYSA-N
MW718.97 g/mol
LogP10.47
Rot. Bonds5

About 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole

9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 163614531) has the molecular formula C49H42N4S and a molecular weight of 718.97 g/mol. Its IUPAC name is 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID163614531
Molecular FormulaC49H42N4S
Molecular Weight718.97 g/mol
Exact Mass718.31
IUPAC Name9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(c2cc(C3=CNCC=C3)cc(C3=NC(N4C5C=CC=CC5C5C=CC(C6C=Cc7sc8ccccc8c7C6)=CC54)Nc4ccccc43)c2)=C1
InChIInChI=1S/C49H42N4S/c1-2-11-31(12-3-1)35-25-36(34-13-10-24-50-30-34)27-37(26-35)48-41-16-4-7-17-43(41)51-49(52-48)53-44-18-8-5-14-38(44)39-22-20-33(29-45(39)53)32-21-23-47-42(28-32)40-15-6-9-19-46(40)54-47/h1-2,4-11,13-23,25-27,29-30,32,38-39,44-45,49-51H,3,12,24,28H2
InChIKeyJTSCSXLOFPCOQJ-UHFFFAOYSA-N
XLogP10.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole with MolForge

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Related Compounds

2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
CID 146266759
2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 146547871
3-[4-[3-[3,5-di(fluoranthen-3-yl)phenyl]-5-[4-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
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12-(4-phenyl-1,2-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
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2-(3-cyclohexa-1,3-dien-1-yl-5-dibenzothiophen-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430347
9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole
CID 163674129
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2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
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CID 135176935

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole (CID 163614531) is 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole is C1=CCCC(c2cc(C3=CNCC=C3)cc(C3=NC(N4C5C=CC=CC5C5C=CC(C6C=Cc7sc8ccccc8c7C6)=CC54)Nc4ccccc43)c2)=C1.
What is the InChIKey of 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is JTSCSXLOFPCOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4S/c1-2-11-31(12-3-1)35-25-36(34-13-10-24-50-30-34)27-37(26-35)48-41-16-4-7-17-43(41)51-49(52-48)53-44-18-8-5-14-38(44)39-22-20-33(29-45(39)53)32-21-23-47-42(28-32)40-15-6-9-19-46(40)54-47/h1-2,4-11,13-23,25-27,29-30,32,38-39,44-45,49-51H,3,12,24,28H2.
What are the key properties of 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 718.97 g/mol, XLogP of 10.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 163614531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).