6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole

C38H32BrN3O2 — CID 174444613

IUPAC6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole
SMILESCC(NC1CCc2ccc3c(cc(Br)c4ccccc43)c2C1)c1ccc([N+](=O)[O-])cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C26H23BrN2O2.C12H9N/c1-16(17-7-11-20(12-8-17)29(30)31)28-19-10-6-18-9-13-22-21-4-2-3-5-23(21)26(27)15-25(22)24(18)14-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h2-5,7-9,11-13,15-16,19,28H,6,10,14H2,1H3;1-8,13H
InChIKeyAHBFDEOMVGLMTN-UHFFFAOYSA-N
MW642.60 g/mol
LogP10.19
Rot. Bonds4

About 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole

6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole (PubChem CID 174444613) has the molecular formula C38H32BrN3O2 and a molecular weight of 642.60 g/mol. Its IUPAC name is 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole.

Molecular Properties

Compound Name6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole
PubChem CID174444613
Molecular FormulaC38H32BrN3O2
Molecular Weight642.60 g/mol
Exact Mass641.17
IUPAC Name6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole
SMILESCC(NC1CCc2ccc3c(cc(Br)c4ccccc43)c2C1)c1ccc([N+](=O)[O-])cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C26H23BrN2O2.C12H9N/c1-16(17-7-11-20(12-8-17)29(30)31)28-19-10-6-18-9-13-22-21-4-2-3-5-23(21)26(27)15-25(22)24(18)14-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h2-5,7-9,11-13,15-16,19,28H,6,10,14H2,1H3;1-8,13H
InChIKeyAHBFDEOMVGLMTN-UHFFFAOYSA-N
XLogP10.19
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole?
The IUPAC name of 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole (CID 174444613) is 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole.
What is the SMILES notation for 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole?
The canonical SMILES for 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole is CC(NC1CCc2ccc3c(cc(Br)c4ccccc43)c2C1)c1ccc([N+](=O)[O-])cc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole?
The InChIKey is AHBFDEOMVGLMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O2.C12H9N/c1-16(17-7-11-20(12-8-17)29(30)31)28-19-10-6-18-9-13-22-21-4-2-3-5-23(21)26(27)15-25(22)24(18)14-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h2-5,7-9,11-13,15-16,19,28H,6,10,14H2,1H3;1-8,13H.
What are the key properties of 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole?
6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole has a molecular weight of 642.60 g/mol, XLogP of 10.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole is sourced from PubChem (CID 174444613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).