1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane

C94H137BBrN4O6P — CID 167563663

IUPAC1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane
SMILESC.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCn1c2ccccc2c2ccccc21.O=[N+]([O-])c1ccccc1-c1ccccc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H15P.C15H15N.C12H9NO2.C12H9N.C6H7BO2.C6H4BrNO2.C4H10.8C2H6.5CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8(9)10;1-3-4-2;8*1-2;;;;;/h1-15H;3-10H,2,11H2,1H3;1-9H;1-8,13H;1-5,8-9H;1-4H;3-4H2,1-2H3;8*1-2H3;5*1H4
InChIKeyDZMVTEQVUPDMFP-UHFFFAOYSA-N
MW1540.84 g/mol
LogP29.15
Rot. Bonds10

About 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane

1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane (PubChem CID 167563663) has the molecular formula C94H137BBrN4O6P and a molecular weight of 1540.84 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane
PubChem CID167563663
Molecular FormulaC94H137BBrN4O6P
Molecular Weight1540.84 g/mol
Exact Mass1538.96
IUPAC Name1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane
SMILESC.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCn1c2ccccc2c2ccccc21.O=[N+]([O-])c1ccccc1-c1ccccc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H15P.C15H15N.C12H9NO2.C12H9N.C6H7BO2.C6H4BrNO2.C4H10.8C2H6.5CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8(9)10;1-3-4-2;8*1-2;;;;;/h1-15H;3-10H,2,11H2,1H3;1-9H;1-8,13H;1-5,8-9H;1-4H;3-4H2,1-2H3;8*1-2H3;5*1H4
InChIKeyDZMVTEQVUPDMFP-UHFFFAOYSA-N
XLogP29.15
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.84
LogP ≤ 529.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 161079366
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CID 157462199
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CID 91072043
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CID 129277402
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1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
CID 161458716
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9H-carbazole;9-ethylcarbazole
CID 159391034
methanol;1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 139060722
18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 118326895

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane?
The IUPAC name of 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane (CID 167563663) is 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane.
What is the SMILES notation for 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane?
The canonical SMILES for 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane is C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCn1c2ccccc2c2ccccc21.O=[N+]([O-])c1ccccc1-c1ccccc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane?
The InChIKey is DZMVTEQVUPDMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C15H15N.C12H9NO2.C12H9N.C6H7BO2.C6H4BrNO2.C4H10.8C2H6.5CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8(9)10;1-3-4-2;8*1-2;;;;;/h1-15H;3-10H,2,11H2,1H3;1-9H;1-8,13H;1-5,8-9H;1-4H;3-4H2,1-2H3;8*1-2H3;5*1H4.
What are the key properties of 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane?
1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane has a molecular weight of 1540.84 g/mol, XLogP of 29.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;butane;9H-carbazole;ethane;methane;1-nitro-2-phenylbenzene;phenylboronic acid;9-propylcarbazole;triphenylphosphane is sourced from PubChem (CID 167563663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).