ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

C32H25N3 — CID 143486448

IUPACethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESCC.c1ccc2c(c1)NC(c1ccc3ccc4cccc5ccc1c3c45)n1c-2nc2ccccc21
InChIInChI=1S/C30H19N3.C2H6/c1-2-9-24-23(8-1)30-32-25-10-3-4-11-26(25)33(30)29(31-24)22-17-15-20-13-12-18-6-5-7-19-14-16-21(22)28(20)27(18)19;1-2/h1-17,29,31H;1-2H3
InChIKeyPGALYHYVHQUYMY-UHFFFAOYSA-N
MW451.57 g/mol
LogP8.60
Rot. Bonds1

About ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (PubChem CID 143486448) has the molecular formula C32H25N3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.

Molecular Properties

Compound Nameethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
PubChem CID143486448
Molecular FormulaC32H25N3
Molecular Weight451.57 g/mol
Exact Mass451.20
IUPAC Nameethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
SMILESCC.c1ccc2c(c1)NC(c1ccc3ccc4cccc5ccc1c3c45)n1c-2nc2ccccc21
InChIInChI=1S/C30H19N3.C2H6/c1-2-9-24-23(8-1)30-32-25-10-3-4-11-26(25)33(30)29(31-24)22-17-15-20-13-12-18-6-5-7-19-14-16-21(22)28(20)27(18)19;1-2/h1-17,29,31H;1-2H3
InChIKeyPGALYHYVHQUYMY-UHFFFAOYSA-N
XLogP8.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)phenol
CID 5193552
2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]aniline
CID 139076751
(6S)-6-phenyl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 731211
6-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 3904936
(6S)-6-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135904837
(6R)-6-pyridin-2-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 733578
3-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 136877042
3-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)phenol
CID 3664354
(6S)-6-(4-methylsulfanylphenyl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135874224
(6R)-6-(2-chloroimidazo[1,2-a]pyridin-3-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135726001
(6S)-6-(2,4-dipropoxyphenyl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135952089
6-(4,6-diphenylpyrimidin-2-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 136931573

Frequently Asked Questions

What is the IUPAC name of ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The IUPAC name of ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (CID 143486448) is ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.
What is the SMILES notation for ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The canonical SMILES for ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is CC.c1ccc2c(c1)NC(c1ccc3ccc4cccc5ccc1c3c45)n1c-2nc2ccccc21.
What is the InChIKey of ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
The InChIKey is PGALYHYVHQUYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3.C2H6/c1-2-9-24-23(8-1)30-32-25-10-3-4-11-26(25)33(30)29(31-24)22-17-15-20-13-12-18-6-5-7-19-14-16-21(22)28(20)27(18)19;1-2/h1-17,29,31H;1-2H3.
What are the key properties of ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?
ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline has a molecular weight of 451.57 g/mol, XLogP of 8.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-pyren-1-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 143486448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).