11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole

C55H37N7 — CID 70912461

IUPAC11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cnc(-c4ccccc4)nc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C55H37N7/c1-5-17-36(18-6-1)39-29-40(37-19-7-2-8-20-37)31-41(30-39)53-58-54(42-34-56-52(57-35-42)38-21-9-3-10-22-38)60-55(59-53)62-49-28-16-14-26-45(49)47-32-50-46(33-51(47)62)44-25-13-15-27-48(44)61(50)43-23-11-4-12-24-43/h1-23,25-35,43H,24H2
InChIKeyJDTWKZOHVLJGJG-UHFFFAOYSA-N
MW795.95 g/mol
LogP13.26
Rot. Bonds7

About 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole

11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole (PubChem CID 70912461) has the molecular formula C55H37N7 and a molecular weight of 795.95 g/mol. Its IUPAC name is 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
PubChem CID70912461
Molecular FormulaC55H37N7
Molecular Weight795.95 g/mol
Exact Mass795.31
IUPAC Name11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cnc(-c4ccccc4)nc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C55H37N7/c1-5-17-36(18-6-1)39-29-40(37-19-7-2-8-20-37)31-41(30-39)53-58-54(42-34-56-52(57-35-42)38-21-9-3-10-22-38)60-55(59-53)62-49-28-16-14-26-45(49)47-32-50-46(33-51(47)62)44-25-13-15-27-48(44)61(50)43-23-11-4-12-24-43/h1-23,25-35,43H,24H2
InChIKeyJDTWKZOHVLJGJG-UHFFFAOYSA-N
XLogP13.26
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.95
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

11-cyclohexa-2,4-dien-1-yl-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-b]carbazole
CID 163688380
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811
12-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 156557968
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole
CID 70912496
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 134507234
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
9-[4-carbazol-9-yl-6-[4-[3-[4-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 58943291
9-[4-carbazol-9-yl-6-[3-phenyl-5-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742447
2-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-7,7-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 130412652

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole?
The IUPAC name of 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole (CID 70912461) is 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole.
What is the SMILES notation for 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole?
The canonical SMILES for 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole is C1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cnc(-c4ccccc4)nc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)C=C1.
What is the InChIKey of 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole?
The InChIKey is JDTWKZOHVLJGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N7/c1-5-17-36(18-6-1)39-29-40(37-19-7-2-8-20-37)31-41(30-39)53-58-54(42-34-56-52(57-35-42)38-21-9-3-10-22-38)60-55(59-53)62-49-28-16-14-26-45(49)47-32-50-46(33-51(47)62)44-25-13-15-27-48(44)61(50)43-23-11-4-12-24-43/h1-23,25-35,43H,24H2.
What are the key properties of 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole?
11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole has a molecular weight of 795.95 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole is sourced from PubChem (CID 70912461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).