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

C40H31N5 — CID 130180479

IUPAC8-[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
SMILESCC1=CC=CC(c2cccc(N3C4=CC=C(c5ccc6c(c5)c5cnccc5n6-c5ccccc5)CC4c4cnccc43)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/h2-22,24-25,33,36,43H,23H2,1H3
InChIKeyMMCCNCAVLNIUTA-UHFFFAOYSA-N
MW581.72 g/mol
LogP9.28
Rot. Bonds4

About 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

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 (PubChem CID 130180479) has the molecular formula C40H31N5 and a molecular weight of 581.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID130180479
Molecular FormulaC40H31N5
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC Name8-[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
SMILESCC1=CC=CC(c2cccc(N3C4=CC=C(c5ccc6c(c5)c5cnccc5n6-c5ccccc5)CC4c4cnccc43)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/h2-22,24-25,33,36,43H,23H2,1H3
InChIKeyMMCCNCAVLNIUTA-UHFFFAOYSA-N
XLogP9.28
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 142352978
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 156560409
8-(4-bromophenyl)-5-phenylpyrido[4,3-b]indole
CID 70663911
5-phenyl-8-[9-(3-phenylphenyl)pyrido[3,4-b]indol-6-yl]pyrido[4,3-b]indole
CID 90336649
8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-1-yl]-5-phenylpyrido[4,3-b]indole
CID 144976402
8-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-phenylpyrido[4,3-b]indole
CID 170060405
5-(3-carbazol-9-ylphenyl)-8-phenylpyrido[4,3-b]indole
CID 170060228
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
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
3-phenyl-6-[6-phenyl-9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-[5-[3-[3-(3-phenylphenyl)-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole
CID 177124486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC=CC(c2cccc(N3C4=CC=C(c5ccc6c(c5)c5cnccc5n6-c5ccccc5)CC4c4cnccc43)c2)N1.
What is the InChIKey of 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?
The InChIKey is MMCCNCAVLNIUTA-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/h2-22,24-25,33,36,43H,23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 581.72 g/mol, XLogP of 9.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130180479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).