12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole

C52H34N4 — CID 138649778

IUPAC12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)cc6c(c7ccccc7n6-c6ccccc6)c54)cc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-5-17-35(18-6-1)43-33-48-50(42-26-14-15-27-46(42)55(48)39-23-11-4-12-24-39)51-49(43)41-25-13-16-28-47(41)56(51)40-31-29-38(30-32-40)52-53-44(36-19-7-2-8-20-36)34-45(54-52)37-21-9-3-10-22-37/h1-34H
InChIKeyNPYWQPIKPJVCEX-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.34
Rot. Bonds6

About 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole (PubChem CID 138649778) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
PubChem CID138649778
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)cc6c(c7ccccc7n6-c6ccccc6)c54)cc3)n2)cc1
InChIInChI=1S/C52H34N4/c1-5-17-35(18-6-1)43-33-48-50(42-26-14-15-27-46(42)55(48)39-23-11-4-12-24-39)51-49(43)41-25-13-16-28-47(41)56(51)40-31-29-38(30-32-40)52-53-44(36-19-7-2-8-20-36)34-45(54-52)37-21-9-3-10-22-37/h1-34H
InChIKeyNPYWQPIKPJVCEX-UHFFFAOYSA-N
XLogP13.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
CID 126628134
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
12-phenyl-7-(3-phenylphenyl)-5-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[3,2-a]carbazole
CID 164799980
12-phenyl-5-[4-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496953
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-naphthalen-2-yl-5-phenylindolo[3,2-a]carbazole
CID 142314945
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
2,4-diphenyl-9-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 155203330
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 163838066
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913818

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole (CID 138649778) is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccccc6)cc6c(c7ccccc7n6-c6ccccc6)c54)cc3)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole?
The InChIKey is NPYWQPIKPJVCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-5-17-35(18-6-1)43-33-48-50(42-26-14-15-27-46(42)55(48)39-23-11-4-12-24-39)51-49(43)41-25-13-16-28-47(41)56(51)40-31-29-38(30-32-40)52-53-44(36-19-7-2-8-20-36)34-45(54-52)37-21-9-3-10-22-37/h1-34H.
What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole?
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole has a molecular weight of 714.87 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole is sourced from PubChem (CID 138649778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).