1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea

C34H28N6O6 — CID 177404127

IUPAC1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea
SMILESCC(C)(C)c1cc2ccc3c(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccc(c1)c2c34
InChIInChI=1S/C34H28N6O6/c1-34(2,3)21-16-19-4-14-26-28(37-32(41)35-22-6-10-24(11-7-22)39(43)44)18-29(27-15-5-20(17-21)30(19)31(26)27)38-33(42)36-23-8-12-25(13-9-23)40(45)46/h4-18H,1-3H3,(H2,35,37,41)(H2,36,38,42)
InChIKeyQRKYOPHSFSDWQM-UHFFFAOYSA-N
MW616.63 g/mol
LogP8.99
Rot. Bonds6

About 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea

1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea (PubChem CID 177404127) has the molecular formula C34H28N6O6 and a molecular weight of 616.63 g/mol. Its IUPAC name is 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea
PubChem CID177404127
Molecular FormulaC34H28N6O6
Molecular Weight616.63 g/mol
Exact Mass616.21
IUPAC Name1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea
SMILESCC(C)(C)c1cc2ccc3c(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccc(c1)c2c34
InChIInChI=1S/C34H28N6O6/c1-34(2,3)21-16-19-4-14-26-28(37-32(41)35-22-6-10-24(11-7-22)39(43)44)18-29(27-15-5-20(17-21)30(19)31(26)27)38-33(42)36-23-8-12-25(13-9-23)40(45)46/h4-18H,1-3H3,(H2,35,37,41)(H2,36,38,42)
InChIKeyQRKYOPHSFSDWQM-UHFFFAOYSA-N
XLogP8.99
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea
CID 136828720
1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea
CID 177485483
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea (CID 177404127) is 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea is CC(C)(C)c1cc2ccc3c(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea?
The InChIKey is QRKYOPHSFSDWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O6/c1-34(2,3)21-16-19-4-14-26-28(37-32(41)35-22-6-10-24(11-7-22)39(43)44)18-29(27-15-5-20(17-21)30(19)31(26)27)38-33(42)36-23-8-12-25(13-9-23)40(45)46/h4-18H,1-3H3,(H2,35,37,41)(H2,36,38,42).
What are the key properties of 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea?
1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea has a molecular weight of 616.63 g/mol, XLogP of 8.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-3-[(4-nitrophenyl)carbamoylamino]pyren-1-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 177404127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).