1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole

C29H27N5O4 — CID 15948666

IUPAC1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole
SMILESCn1cccc1C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2cccn2C)n1C
InChIInChI=1S/C29H27N5O4/c1-30-18-4-6-24(30)28(20-8-12-22(13-9-20)33(35)36)26-16-17-27(32(26)3)29(25-7-5-19-31(25)2)21-10-14-23(15-11-21)34(37)38/h4-19,28-29H,1-3H3
InChIKeyCXJUSMBYDYLLBV-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.88
Rot. Bonds8

About 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole

1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole (PubChem CID 15948666) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole.

Molecular Properties

Compound Name1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole
PubChem CID15948666
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole
SMILESCn1cccc1C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2cccn2C)n1C
InChIInChI=1S/C29H27N5O4/c1-30-18-4-6-24(30)28(20-8-12-22(13-9-20)33(35)36)26-16-17-27(32(26)3)29(25-7-5-19-31(25)2)21-10-14-23(15-11-21)34(37)38/h4-19,28-29H,1-3H3
InChIKeyCXJUSMBYDYLLBV-UHFFFAOYSA-N
XLogP5.88
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-methyl-6-(4-nitrophenyl)-7-phenylindole
CID 134952632
1-methyl-5-nitroazonine
CID 144831844
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
CID 10832021
CID 10832021
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
1-(difluoromethyl)-4-nitrobenzene
CID 640443
bis(4-nitrophenyl)methanol
CID 12768612

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole?
The IUPAC name of 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole (CID 15948666) is 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole.
What is the SMILES notation for 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole?
The canonical SMILES for 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole is Cn1cccc1C(c1ccc([N+](=O)[O-])cc1)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2cccn2C)n1C.
What is the InChIKey of 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole?
The InChIKey is CXJUSMBYDYLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-30-18-4-6-24(30)28(20-8-12-22(13-9-20)33(35)36)26-16-17-27(32(26)3)29(25-7-5-19-31(25)2)21-10-14-23(15-11-21)34(37)38/h4-19,28-29H,1-3H3.
What are the key properties of 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole?
1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole has a molecular weight of 509.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5-bis[(1-methylpyrrol-2-yl)-(4-nitrophenyl)methyl]pyrrole is sourced from PubChem (CID 15948666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).