4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane

C40H35N3 — CID 144777465

IUPAC4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane
SMILESCC.Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c4c2ccc2ccc(N5CCc6ccccc65)c(c24)CC3)cc1
InChIInChI=1S/C38H29N3.C2H6/c1-25-6-14-30(15-7-25)41(31-16-8-26(24-39)9-17-31)36-21-13-29-10-18-32-35(40-23-22-27-4-2-3-5-34(27)40)20-12-28-11-19-33(36)38(29)37(28)32;1-2/h2-9,11-17,19-21H,10,18,22-23H2,1H3;1-2H3
InChIKeyUIPPQIAEBQFKDX-UHFFFAOYSA-N
MW557.74 g/mol
LogP10.46
Rot. Bonds4

About 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane

4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane (PubChem CID 144777465) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane.

Molecular Properties

Compound Name4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane
PubChem CID144777465
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane
SMILESCC.Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c4c2ccc2ccc(N5CCc6ccccc65)c(c24)CC3)cc1
InChIInChI=1S/C38H29N3.C2H6/c1-25-6-14-30(15-7-25)41(31-16-8-26(24-39)9-17-31)36-21-13-29-10-18-32-35(40-23-22-27-4-2-3-5-34(27)40)20-12-28-11-19-33(36)38(29)37(28)32;1-2/h2-9,11-17,19-21H,10,18,22-23H2,1H3;1-2H3
InChIKeyUIPPQIAEBQFKDX-UHFFFAOYSA-N
XLogP10.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane?
The IUPAC name of 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane (CID 144777465) is 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane.
What is the SMILES notation for 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane?
The canonical SMILES for 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane is CC.Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c4c2ccc2ccc(N5CCc6ccccc65)c(c24)CC3)cc1.
What is the InChIKey of 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane?
The InChIKey is UIPPQIAEBQFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3.C2H6/c1-25-6-14-30(15-7-25)41(31-16-8-26(24-39)9-17-31)36-21-13-29-10-18-32-35(40-23-22-27-4-2-3-5-34(27)40)20-12-28-11-19-33(36)38(29)37(28)32;1-2/h2-9,11-17,19-21H,10,18,22-23H2,1H3;1-2H3.
What are the key properties of 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane?
4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane has a molecular weight of 557.74 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane is sourced from PubChem (CID 144777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).