12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane

C47H42N4 — CID 143865126

IUPAC12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane
SMILESCC.CCc1ccc2c(c1)c1ccc3c4cc(CC)ccc4n(-c4nc(C5=CC=CCC=C5)cc(-c5ccccc5)n4)c3c1n2-c1ccccc1
InChIInChI=1S/C45H36N4.C2H6/c1-3-30-21-25-41-37(27-30)35-23-24-36-38-28-31(4-2)22-26-42(38)49(44(36)43(35)48(41)34-19-13-8-14-20-34)45-46-39(32-15-9-5-6-10-16-32)29-40(47-45)33-17-11-7-12-18-33;1-2/h5,7-29H,3-4,6H2,1-2H3;1-2H3
InChIKeyDZKVHHXMEXTBNV-UHFFFAOYSA-N
MW662.88 g/mol
LogP12.39
Rot. Bonds6

About 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane

12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane (PubChem CID 143865126) has the molecular formula C47H42N4 and a molecular weight of 662.88 g/mol. Its IUPAC name is 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane.

Molecular Properties

Compound Name12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane
PubChem CID143865126
Molecular FormulaC47H42N4
Molecular Weight662.88 g/mol
Exact Mass662.34
IUPAC Name12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane
SMILESCC.CCc1ccc2c(c1)c1ccc3c4cc(CC)ccc4n(-c4nc(C5=CC=CCC=C5)cc(-c5ccccc5)n4)c3c1n2-c1ccccc1
InChIInChI=1S/C45H36N4.C2H6/c1-3-30-21-25-41-37(27-30)35-23-24-36-38-28-31(4-2)22-26-42(38)49(44(36)43(35)48(41)34-19-13-8-14-20-34)45-46-39(32-15-9-5-6-10-16-32)29-40(47-45)33-17-11-7-12-18-33;1-2/h5,7-29H,3-4,6H2,1-2H3;1-2H3
InChIKeyDZKVHHXMEXTBNV-UHFFFAOYSA-N
XLogP12.39
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-4-methylcarbazole;ethane
CID 144884372
12-(4,6-diphenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-3,8-dimethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-methyl-11-phenylindolo[2,3-a]carbazole
CID 159013208
12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 118504640
12-[4,6-bis(3-octylphenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 157107156
12-(4,6-diphenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-3,8-dimethyl-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-methyl-11-phenylindolo[2,3-a]carbazole;5-[6-[3-methyl-5-(N-phenylanilino)phenyl]-2-(11-phenylindolo[2,3-a]carbazol-12-yl)pyrimidin-4-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 161276109
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 161105054
11-phenyl-12-[3-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]indolo[2,3-a]carbazole
CID 121465287
butane;3,8-dibutyl-11-phenyl-12-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 142314968
9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diethylcarbazole
CID 67574355
12-[4,6-bis(6-phenyl-3-pyridinyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 58142345
12-(2,6-diphenyl-4-pyridinyl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 58142311
11-cyclohepta-1,3,6-trien-1-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 156569449

Frequently Asked Questions

What is the IUPAC name of 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane?
The IUPAC name of 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane (CID 143865126) is 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane.
What is the SMILES notation for 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane?
The canonical SMILES for 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane is CC.CCc1ccc2c(c1)c1ccc3c4cc(CC)ccc4n(-c4nc(C5=CC=CCC=C5)cc(-c5ccccc5)n4)c3c1n2-c1ccccc1.
What is the InChIKey of 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane?
The InChIKey is DZKVHHXMEXTBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4.C2H6/c1-3-30-21-25-41-37(27-30)35-23-24-36-38-28-31(4-2)22-26-42(38)49(44(36)43(35)48(41)34-19-13-8-14-20-34)45-46-39(32-15-9-5-6-10-16-32)29-40(47-45)33-17-11-7-12-18-33;1-2/h5,7-29H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane?
12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane has a molecular weight of 662.88 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-cyclohepta-1,3,6-trien-1-yl-6-phenylpyrimidin-2-yl)-3,8-diethyl-11-phenylindolo[2,3-a]carbazole;ethane is sourced from PubChem (CID 143865126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).