11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole

C44H36N4 — CID 130184056

IUPAC11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)cc(C6C=CC=CC6)n5)c4c32)cc1
InChIInChI=1S/C44H36N4/c1-44(2,3)31-22-24-32(25-23-31)47-39-20-12-10-18-33(39)35-26-27-36-34-19-11-13-21-40(34)48(42(36)41(35)47)43-45-37(29-14-6-4-7-15-29)28-38(46-43)30-16-8-5-9-17-30/h4-16,18-28,30H,17H2,1-3H3
InChIKeyXJHMMWMEDZOKKQ-UHFFFAOYSA-N
MW620.80 g/mol
LogP11.23
Rot. Bonds4

About 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole

11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole (PubChem CID 130184056) has the molecular formula C44H36N4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
PubChem CID130184056
Molecular FormulaC44H36N4
Molecular Weight620.80 g/mol
Exact Mass620.29
IUPAC Name11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)cc(C6C=CC=CC6)n5)c4c32)cc1
InChIInChI=1S/C44H36N4/c1-44(2,3)31-22-24-32(25-23-31)47-39-20-12-10-18-33(39)35-26-27-36-34-19-11-13-21-40(34)48(42(36)41(35)47)43-45-37(29-14-6-4-7-15-29)28-38(46-43)30-16-8-5-9-17-30/h4-16,18-28,30H,17H2,1-3H3
InChIKeyXJHMMWMEDZOKKQ-UHFFFAOYSA-N
XLogP11.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 134240128
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
12-[4,6-bis(3-octylphenyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole;11-(4-tert-butylphenyl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole;11-(3,5-diphenylphenyl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 161054148
5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 155236787
12-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazole
CID 140904004
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
12-[4,6-bis(6-phenyl-3-pyridinyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 58142345
11-phenyl-12-[2-phenyl-6-(9-phenylcarbazol-3-yl)-4-pyridinyl]indolo[2,3-a]carbazole
CID 118041109
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
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 158138406
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The IUPAC name of 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole (CID 130184056) is 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole.
What is the SMILES notation for 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The canonical SMILES for 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole is CC(C)(C)c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)cc(C6C=CC=CC6)n5)c4c32)cc1.
What is the InChIKey of 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
The InChIKey is XJHMMWMEDZOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c1-44(2,3)31-22-24-32(25-23-31)47-39-20-12-10-18-33(39)35-26-27-36-34-19-11-13-21-40(34)48(42(36)41(35)47)43-45-37(29-14-6-4-7-15-29)28-38(46-43)30-16-8-5-9-17-30/h4-16,18-28,30H,17H2,1-3H3.
What are the key properties of 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole?
11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole has a molecular weight of 620.80 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 130184056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).