2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

C50H37N5 — CID 122591862

IUPAC2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESC1=CC(c2nc(-c3cccc(-c4cccc5c4c4c(n5-c5cccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)C=CCC4)c3)n[nH]2)=CCC1
InChIInChI=1S/C50H37N5/c1-3-14-33(15-4-1)49-51-50(53-52-49)37-18-11-17-36(30-37)40-24-13-27-46-48(40)43-23-8-10-26-45(43)55(46)39-21-12-16-34(31-39)35-28-29-42-41-22-7-9-25-44(41)54(47(42)32-35)38-19-5-2-6-20-38/h2-3,5-7,9-22,24-32H,1,4,8,23H2,(H,51,52,53)
InChIKeyHHGUAEJYKYFJAP-UHFFFAOYSA-N
MW707.88 g/mol
LogP12.54
Rot. Bonds6

About 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 122591862) has the molecular formula C50H37N5 and a molecular weight of 707.88 g/mol. Its IUPAC name is 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
PubChem CID122591862
Molecular FormulaC50H37N5
Molecular Weight707.88 g/mol
Exact Mass707.30
IUPAC Name2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESC1=CC(c2nc(-c3cccc(-c4cccc5c4c4c(n5-c5cccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)C=CCC4)c3)n[nH]2)=CCC1
InChIInChI=1S/C50H37N5/c1-3-14-33(15-4-1)49-51-50(53-52-49)37-18-11-17-36(30-37)40-24-13-27-46-48(40)43-23-8-10-26-45(43)55(46)39-21-12-16-34(31-39)35-28-29-42-41-22-7-9-25-44(41)54(47(42)32-35)38-19-5-2-6-20-38/h2-3,5-7,9-22,24-32H,1,4,8,23H2,(H,51,52,53)
InChIKeyHHGUAEJYKYFJAP-UHFFFAOYSA-N
XLogP12.54
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole with MolForge

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Related Compounds

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381314
N-dibenzofuran-1-yl-9-phenyl-N-[2-(9-phenylcarbazol-2-yl)phenyl]-5,6-dihydrocarbazol-4-amine
CID 170286626
6-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-phenylcarbazole
CID 134590951
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 153146709
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
9-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]carbazole
CID 170111224
9-phenyl-2-(9-triphenylen-2-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 163694127
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (CID 122591862) is 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is C1=CC(c2nc(-c3cccc(-c4cccc5c4c4c(n5-c5cccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)C=CCC4)c3)n[nH]2)=CCC1.
What is the InChIKey of 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is HHGUAEJYKYFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5/c1-3-14-33(15-4-1)49-51-50(53-52-49)37-18-11-17-36(30-37)40-24-13-27-46-48(40)43-23-8-10-26-45(43)55(46)39-21-12-16-34(31-39)35-28-29-42-41-22-7-9-25-44(41)54(47(42)32-35)38-19-5-2-6-20-38/h2-3,5-7,9-22,24-32H,1,4,8,23H2,(H,51,52,53).
What are the key properties of 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?
2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 707.88 g/mol, XLogP of 12.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 122591862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).