5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole

C40H31N5 — CID 130180960

IUPAC5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole
SMILESCC1=CC=CC(c2cccc(-n3c4ccncc4c4cc(-c5ccc6c(c5)c5c(n6-c6ccccc6)=CCNC=5)ccc43)c2)N1
InChIInChI=1S/C40H31N5/c1-26-7-5-12-36(43-26)29-8-6-11-31(21-29)45-38-16-14-28(23-33(38)35-25-42-20-18-40(35)45)27-13-15-37-32(22-27)34-24-41-19-17-39(34)44(37)30-9-3-2-4-10-30/h2-18,20-25,36,41,43H,19H2,1H3
InChIKeyJZLCUESVLCDYFJ-UHFFFAOYSA-N
MW581.72 g/mol
LogP7.02
Rot. Bonds4

About 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole

5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole (PubChem CID 130180960) has the molecular formula C40H31N5 and a molecular weight of 581.72 g/mol. Its IUPAC name is 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole
PubChem CID130180960
Molecular FormulaC40H31N5
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC Name5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole
SMILESCC1=CC=CC(c2cccc(-n3c4ccncc4c4cc(-c5ccc6c(c5)c5c(n6-c6ccccc6)=CCNC=5)ccc43)c2)N1
InChIInChI=1S/C40H31N5/c1-26-7-5-12-36(43-26)29-8-6-11-31(21-29)45-38-16-14-28(23-33(38)35-25-42-20-18-40(35)45)27-13-15-37-32(22-27)34-24-41-19-17-39(34)44(37)30-9-3-2-4-10-30/h2-18,20-25,36,41,43H,19H2,1H3
InChIKeyJZLCUESVLCDYFJ-UHFFFAOYSA-N
XLogP7.02
TPSA46.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole with MolForge

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Related Compounds

8-[5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-9,9a-dihydropyrido[4,3-b]indol-8-yl]-5-phenylpyrido[4,3-b]indole
CID 130180479
5-phenyl-8-[9-(3-phenylphenyl)pyrido[3,4-b]indol-6-yl]pyrido[4,3-b]indole
CID 90336649
5-(3-carbazol-9-ylphenyl)-8-phenylpyrido[4,3-b]indole
CID 170060228
8-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-phenylpyrido[4,3-b]indole
CID 170060405
8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
CID 118968815
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
8-phenyl-5-[4-[5-[4-(8-phenylpyrido[4,3-b]indol-5-yl)phenyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 59372042
8-(4-bromophenyl)-5-phenylpyrido[4,3-b]indole
CID 70663911
ethane;8-phenyl-4,8-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),3,5,9,12-hexaene
CID 142355452
3-[9-(2-phenyl-1,2-dihydropyridin-6-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 118312822
5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole?
The IUPAC name of 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole (CID 130180960) is 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole is CC1=CC=CC(c2cccc(-n3c4ccncc4c4cc(-c5ccc6c(c5)c5c(n6-c6ccccc6)=CCNC=5)ccc43)c2)N1.
What is the InChIKey of 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole?
The InChIKey is JZLCUESVLCDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5/c1-26-7-5-12-36(43-26)29-8-6-11-31(21-29)45-38-16-14-28(23-33(38)35-25-42-20-18-40(35)45)27-13-15-37-32(22-27)34-24-41-19-17-39(34)44(37)30-9-3-2-4-10-30/h2-18,20-25,36,41,43H,19H2,1H3.
What are the key properties of 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole?
5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole has a molecular weight of 581.72 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-methyl-1,2-dihydropyridin-2-yl)phenyl]-8-(5-phenyl-2,3-dihydropyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indole is sourced from PubChem (CID 130180960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).