5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole

C51H39N3 — CID 143850654

IUPAC5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole
SMILESC=Cc1ccc(-c2cc(-c3cccc(N4c5ccccc5C5C=CC=CC54C)c3)nc(-c3cccc(-n4c5c(c6ccccc64)C=CCC=C5)c3)c2)cc1
InChIInChI=1S/C51H39N3/c1-3-35-26-28-36(29-27-35)39-33-46(37-15-13-17-40(31-37)53-48-23-6-4-5-19-42(48)43-20-7-9-24-49(43)53)52-47(34-39)38-16-14-18-41(32-38)54-50-25-10-8-21-44(50)45-22-11-12-30-51(45,54)2/h3,5-34,45H,1,4H2,2H3
InChIKeyLMMNDXVVLSVTST-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.22
Rot. Bonds6

About 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole

5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole (PubChem CID 143850654) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole.

Molecular Properties

Compound Name5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole
PubChem CID143850654
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole
SMILESC=Cc1ccc(-c2cc(-c3cccc(N4c5ccccc5C5C=CC=CC54C)c3)nc(-c3cccc(-n4c5c(c6ccccc64)C=CCC=C5)c3)c2)cc1
InChIInChI=1S/C51H39N3/c1-3-35-26-28-36(29-27-35)39-33-46(37-15-13-17-40(31-37)53-48-23-6-4-5-19-42(48)43-20-7-9-24-49(43)53)52-47(34-39)38-16-14-18-41(32-38)54-50-25-10-8-21-44(50)45-22-11-12-30-51(45,54)2/h3,5-34,45H,1,4H2,2H3
InChIKeyLMMNDXVVLSVTST-UHFFFAOYSA-N
XLogP13.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-9a-methyl-9-phenyl-4aH-carbazole
CID 147834025
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 144785459
12-[4,6-bis(3-naphthalen-2-ylphenyl)pyrimidin-2-yl]-11a-methyl-11-phenyl-6aH-indolo[2,3-a]carbazole
CID 163521531
3-[9-[3-[3-[5-[3-[8a-methyl-9-(2-phenylphenyl)-4bH-carbazol-3-yl]carbazol-9-yl]naphthalen-1-yl]phenyl]phenyl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 163664569
5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
CID 163640688
8-ethenyl-8-methyl-5-[9-(3-phenylphenyl)carbazol-3-yl]cyclohepta[b]indole
CID 139540524
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
CID 155085660
4-(9a-methyl-4aH-carbazol-9-yl)-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 138666198
9-[3-carbazol-9-yl-5-[6-[3,5-di(carbazol-9-yl)phenyl]-4-(3-ethenylphenyl)-2-pyridinyl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[6-[3,5-di(carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[6-[3,5-di(carbazol-9-yl)phenyl]-2-(4-ethenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158649667
5-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-11a-methyl-12-(9-phenylcarbazol-3-yl)-7bH-indolo[3,2-c]carbazole
CID 70912403
9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid
CID 163728722

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole?
The IUPAC name of 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole (CID 143850654) is 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole.
What is the SMILES notation for 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole?
The canonical SMILES for 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole is C=Cc1ccc(-c2cc(-c3cccc(N4c5ccccc5C5C=CC=CC54C)c3)nc(-c3cccc(-n4c5c(c6ccccc64)C=CCC=C5)c3)c2)cc1.
What is the InChIKey of 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole?
The InChIKey is LMMNDXVVLSVTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-3-35-26-28-36(29-27-35)39-33-46(37-15-13-17-40(31-37)53-48-23-6-4-5-19-42(48)43-20-7-9-24-49(43)53)52-47(34-39)38-16-14-18-41(32-38)54-50-25-10-8-21-44(50)45-22-11-12-30-51(45,54)2/h3,5-34,45H,1,4H2,2H3.
What are the key properties of 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole?
5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole has a molecular weight of 693.89 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(4-ethenylphenyl)-2-pyridinyl]phenyl]-8H-cyclohepta[b]indole is sourced from PubChem (CID 143850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).