12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole

C44H34N4 — CID 118504640

IUPAC12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole
SMILESCCc1ccc(-c2cc(-c3ccc(CC)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C44H34N4/c1-3-29-18-22-31(23-19-29)37-28-38(32-24-20-30(4-2)21-25-32)46-44(45-37)48-39-16-10-8-14-34(39)35-26-27-41-42(43(35)48)36-15-9-11-17-40(36)47(41)33-12-6-5-7-13-33/h5-28H,3-4H2,1-2H3
InChIKeyPCNRLAYEEGOUHZ-UHFFFAOYSA-N
MW618.78 g/mol
LogP11.13
Rot. Bonds6

About 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole

12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 118504640) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole
PubChem CID118504640
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole
SMILESCCc1ccc(-c2cc(-c3ccc(CC)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C44H34N4/c1-3-29-18-22-31(23-19-29)37-28-38(32-24-20-30(4-2)21-25-32)46-44(45-37)48-39-16-10-8-14-34(39)35-26-27-41-42(43(35)48)36-15-9-11-17-40(36)47(41)33-12-6-5-7-13-33/h5-28H,3-4H2,1-2H3
InChIKeyPCNRLAYEEGOUHZ-UHFFFAOYSA-N
XLogP11.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 118504548
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
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
9-(4,6-diphenylpyrimidin-2-yl)-14-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;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 157494844
12-phenyl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]indolo[3,2-c]carbazole
CID 134169035
9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 129193047
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
9-carbazol-9-yl-12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;10-carbazol-9-yl-12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-(2-phenylphenyl)indolo[3,2-c]carbazole
CID 161451150
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
26-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-15-thia-10,26-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 118242933
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-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;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 161114464
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-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 140937291

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The IUPAC name of 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole (CID 118504640) is 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole is CCc1ccc(-c2cc(-c3ccc(CC)cc3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole?
The InChIKey is PCNRLAYEEGOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-3-29-18-22-31(23-19-29)37-28-38(32-24-20-30(4-2)21-25-32)46-44(45-37)48-39-16-10-8-14-34(39)35-26-27-41-42(43(35)48)36-15-9-11-17-40(36)47(41)33-12-6-5-7-13-33/h5-28H,3-4H2,1-2H3.
What are the key properties of 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole?
12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 618.78 g/mol, XLogP of 11.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 118504640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).