5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline

C31H19ClN4 — CID 142565509

IUPAC5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline
SMILESClc1nc2c3ccccc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c2ccccc12
InChIInChI=1S/C31H19ClN4/c32-30-23-16-8-7-15-22(23)29-28(35-30)24-17-9-10-18-26(24)36(29)27-19-25(20-11-3-1-4-12-20)33-31(34-27)21-13-5-2-6-14-21/h1-19H
InChIKeyCCBHBRSVLSDSMN-UHFFFAOYSA-N
MW482.97 g/mol
LogP8.11
Rot. Bonds3

About 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline

5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline (PubChem CID 142565509) has the molecular formula C31H19ClN4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline
PubChem CID142565509
Molecular FormulaC31H19ClN4
Molecular Weight482.97 g/mol
Exact Mass482.13
IUPAC Name5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline
SMILESClc1nc2c3ccccc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c2ccccc12
InChIInChI=1S/C31H19ClN4/c32-30-23-16-8-7-15-22(23)29-28(35-30)24-17-9-10-18-26(24)36(29)27-19-25(20-11-3-1-4-12-20)33-31(34-27)21-13-5-2-6-14-21/h1-19H
InChIKeyCCBHBRSVLSDSMN-UHFFFAOYSA-N
XLogP8.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
12-(2,6-diphenylpyrimidin-4-yl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118331016
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
9-(2,6-diphenylpyrimidin-4-yl)-25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667464
24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432185
27-(2,6-diphenylpyrimidin-4-yl)-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90433039
11-(3-phenylphenyl)-12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 121385294
11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 174179607
12-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 159277893
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916

Frequently Asked Questions

What is the IUPAC name of 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline?
The IUPAC name of 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline (CID 142565509) is 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline?
The canonical SMILES for 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline is Clc1nc2c3ccccc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c2ccccc12.
What is the InChIKey of 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline?
The InChIKey is CCBHBRSVLSDSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN4/c32-30-23-16-8-7-15-22(23)29-28(35-30)24-17-9-10-18-26(24)36(29)27-19-25(20-11-3-1-4-12-20)33-31(34-27)21-13-5-2-6-14-21/h1-19H.
What are the key properties of 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline?
5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline has a molecular weight of 482.97 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-11-(2,6-diphenylpyrimidin-4-yl)indolo[3,2-c]isoquinoline is sourced from PubChem (CID 142565509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).