12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole

C46H32N4 — CID 170138106

IUPAC12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole
SMILESC1=CCC(c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7[nH]c6c54)cc3)nc(-c3ccccc3)n2)C(c2ccccc2)=C1
InChIInChI=1S/C46H32N4/c1-3-13-30(14-4-1)34-17-7-8-18-35(34)42-29-41(48-46(49-42)32-15-5-2-6-16-32)31-23-25-33(26-24-31)50-43-22-12-10-20-37(43)39-28-27-38-36-19-9-11-21-40(36)47-44(38)45(39)50/h1-17,19-29,35,47H,18H2
InChIKeyPCZRQWRYWRQYTQ-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.67
Rot. Bonds5

About 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole

12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole (PubChem CID 170138106) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole
PubChem CID170138106
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole
SMILESC1=CCC(c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7[nH]c6c54)cc3)nc(-c3ccccc3)n2)C(c2ccccc2)=C1
InChIInChI=1S/C46H32N4/c1-3-13-30(14-4-1)34-17-7-8-18-35(34)42-29-41(48-46(49-42)32-15-5-2-6-16-32)31-23-25-33(26-24-31)50-43-22-12-10-20-37(43)39-28-27-38-36-19-9-11-21-40(36)47-44(38)45(39)50/h1-17,19-29,35,47H,18H2
InChIKeyPCZRQWRYWRQYTQ-UHFFFAOYSA-N
XLogP11.67
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672692
12-[4-(3-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
CID 165165620
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
12-[4-(4-carbazol-9-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 88887877
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
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
(4,6-diphenyl-1,3,5-triazin-2-yl)-(11H-indolo[2,3-a]carbazol-12-yl)phosphane
CID 143992537
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 130185260
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole?
The IUPAC name of 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole (CID 170138106) is 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole is C1=CCC(c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7[nH]c6c54)cc3)nc(-c3ccccc3)n2)C(c2ccccc2)=C1.
What is the InChIKey of 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole?
The InChIKey is PCZRQWRYWRQYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-3-13-30(14-4-1)34-17-7-8-18-35(34)42-29-41(48-46(49-42)32-15-5-2-6-16-32)31-23-25-33(26-24-31)50-43-22-12-10-20-37(43)39-28-27-38-36-19-9-11-21-40(36)47-44(38)45(39)50/h1-17,19-29,35,47H,18H2.
What are the key properties of 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole?
12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole has a molecular weight of 640.79 g/mol, XLogP of 11.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[2-phenyl-6-(2-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]phenyl]-11H-indolo[2,3-a]carbazole is sourced from PubChem (CID 170138106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).