(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate

C44H48N2O4 — CID 11411276

IUPAC(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)c1ccc(C(c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H48N2O4/c1-41(2,3)30-10-16-33(17-11-30)44(34-18-12-31(13-19-34)42(4,5)6,35-20-14-32(15-21-35)43(7,8)9)36-22-24-37(25-23-36)45-40(47)50-39-28-26-38(27-29-39)46(48)49/h10-29H,1-9H3,(H,45,47)
InChIKeyJHEBKENVFFZYDR-UHFFFAOYSA-N
MW668.88 g/mol
LogP11.48
Rot. Bonds7

About (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate

(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate (PubChem CID 11411276) has the molecular formula C44H48N2O4 and a molecular weight of 668.88 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
PubChem CID11411276
Molecular FormulaC44H48N2O4
Molecular Weight668.88 g/mol
Exact Mass668.36
IUPAC Name(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)c1ccc(C(c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H48N2O4/c1-41(2,3)30-10-16-33(17-11-30)44(34-18-12-31(13-19-34)42(4,5)6,35-20-14-32(15-21-35)43(7,8)9)36-22-24-37(25-23-36)45-40(47)50-39-28-26-38(27-29-39)46(48)49/h10-29H,1-9H3,(H,45,47)
InChIKeyJHEBKENVFFZYDR-UHFFFAOYSA-N
XLogP11.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
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(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
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(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
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CID 532159

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate (CID 11411276) is (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate is CC(C)(C)c1ccc(C(c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate?
The InChIKey is JHEBKENVFFZYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O4/c1-41(2,3)30-10-16-33(17-11-30)44(34-18-12-31(13-19-34)42(4,5)6,35-20-14-32(15-21-35)43(7,8)9)36-22-24-37(25-23-36)45-40(47)50-39-28-26-38(27-29-39)46(48)49/h10-29H,1-9H3,(H,45,47).
What are the key properties of (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate?
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate has a molecular weight of 668.88 g/mol, XLogP of 11.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 11411276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).