N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine

C53H53N3O5 — CID 129094210

IUPACN-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine
SMILESCCCC1(CCC)c2cc([N+](=O)[O-])ccc2-c2ccc(C(=NO)c3ccc4c(c3-c3ccccc3C)C(CCC)(CCC)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3C)c21
InChIInChI=1S/C53H53N3O5/c1-7-27-52(28-8-2)45-31-35(55(58)59)19-21-39(45)41-23-25-43(47(49(41)52)37-17-13-11-15-33(37)5)51(54-57)44-26-24-42-40-22-20-36(56(60)61)32-46(40)53(29-9-3,30-10-4)50(42)48(44)38-18-14-12-16-34(38)6/h11-26,31-32,57H,7-10,27-30H2,1-6H3
InChIKeyGGFVSEWKMYHTAN-UHFFFAOYSA-N
MW812.02 g/mol
LogP14.41
Rot. Bonds14

About N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine

N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine (PubChem CID 129094210) has the molecular formula C53H53N3O5 and a molecular weight of 812.02 g/mol. Its IUPAC name is N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine
PubChem CID129094210
Molecular FormulaC53H53N3O5
Molecular Weight812.02 g/mol
Exact Mass811.40
IUPAC NameN-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine
SMILESCCCC1(CCC)c2cc([N+](=O)[O-])ccc2-c2ccc(C(=NO)c3ccc4c(c3-c3ccccc3C)C(CCC)(CCC)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3C)c21
InChIInChI=1S/C53H53N3O5/c1-7-27-52(28-8-2)45-31-35(55(58)59)19-21-39(45)41-23-25-43(47(49(41)52)37-17-13-11-15-33(37)5)51(54-57)44-26-24-42-40-22-20-36(56(60)61)32-46(40)53(29-9-3,30-10-4)50(42)48(44)38-18-14-12-16-34(38)6/h11-26,31-32,57H,7-10,27-30H2,1-6H3
InChIKeyGGFVSEWKMYHTAN-UHFFFAOYSA-N
XLogP14.41
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.02
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
1,2-dinitro-9,9-dipropylfluorene
CID 141452421
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
1-(9,9-dipropylfluoren-1-yl)-2-(2-methylphenyl)ethanone
CID 129094192
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
(NZ)-N-[(9,9-dipropylfluoren-2-yl)-naphthalen-1-ylmethylidene]hydroxylamine
CID 118371891
6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
CID 11133699
2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
CID 141396577

Frequently Asked Questions

What is the IUPAC name of N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine?
The IUPAC name of N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine (CID 129094210) is N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine is CCCC1(CCC)c2cc([N+](=O)[O-])ccc2-c2ccc(C(=NO)c3ccc4c(c3-c3ccccc3C)C(CCC)(CCC)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3C)c21.
What is the InChIKey of N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine?
The InChIKey is GGFVSEWKMYHTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N3O5/c1-7-27-52(28-8-2)45-31-35(55(58)59)19-21-39(45)41-23-25-43(47(49(41)52)37-17-13-11-15-33(37)5)51(54-57)44-26-24-42-40-22-20-36(56(60)61)32-46(40)53(29-9-3,30-10-4)50(42)48(44)38-18-14-12-16-34(38)6/h11-26,31-32,57H,7-10,27-30H2,1-6H3.
What are the key properties of N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine?
N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine has a molecular weight of 812.02 g/mol, XLogP of 14.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 129094210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).