N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide

C39H49BrNP — CID 173248698

IUPACN-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide
SMILESBr.CCCCP(CCCCCC(=Cc1ccccc1)c1ccccc1)CCCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H48NP.BrH/c1-2-3-31-41(33-20-18-30-40(38-26-14-6-15-27-38)39-28-16-7-17-29-39)32-19-8-13-25-37(36-23-11-5-12-24-36)34-35-21-9-4-10-22-35;/h4-7,9-12,14-17,21-24,26-29,34H,2-3,8,13,18-20,25,30-33H2,1H3;1H
InChIKeyUDZIGXHLKLNWBA-UHFFFAOYSA-N
MW642.71 g/mol
LogP12.27
Rot. Bonds18

About N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide

N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide (PubChem CID 173248698) has the molecular formula C39H49BrNP and a molecular weight of 642.71 g/mol. Its IUPAC name is N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide.

Molecular Properties

Compound NameN-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide
PubChem CID173248698
Molecular FormulaC39H49BrNP
Molecular Weight642.71 g/mol
Exact Mass641.28
IUPAC NameN-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide
SMILESBr.CCCCP(CCCCCC(=Cc1ccccc1)c1ccccc1)CCCCN(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H48NP.BrH/c1-2-3-31-41(33-20-18-30-40(38-26-14-6-15-27-38)39-28-16-7-17-29-39)32-19-8-13-25-37(36-23-11-5-12-24-36)34-35-21-9-4-10-22-35;/h4-7,9-12,14-17,21-24,26-29,34H,2-3,8,13,18-20,25,30-33H2,1H3;1H
InChIKeyUDZIGXHLKLNWBA-UHFFFAOYSA-N
XLogP12.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
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butane;N-octyl-N-phenylaniline
CID 175431375
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
1-fluoro-4-[(E)-1-phenylhex-1-en-2-yl]benzene
CID 72736917
1-chloro-2-[(Z)-1-phenyloct-1-en-2-yl]benzene
CID 101104759
[(Z)-non-3-en-4-yl]benzene
CID 101008148
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
CID 23658634
3-(N-hexadecylanilino)phenol
CID 21083116
3-(1-phenylicos-1-en-2-yl)furan-2,5-dione
CID 175787313
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116
N-(5-methylidenehept-6-enyl)-N-phenylaniline
CID 121412697

Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide?
The IUPAC name of N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide (CID 173248698) is N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide.
What is the SMILES notation for N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide?
The canonical SMILES for N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide is Br.CCCCP(CCCCCC(=Cc1ccccc1)c1ccccc1)CCCCN(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide?
The InChIKey is UDZIGXHLKLNWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48NP.BrH/c1-2-3-31-41(33-20-18-30-40(38-26-14-6-15-27-38)39-28-16-7-17-29-39)32-19-8-13-25-37(36-23-11-5-12-24-36)34-35-21-9-4-10-22-35;/h4-7,9-12,14-17,21-24,26-29,34H,2-3,8,13,18-20,25,30-33H2,1H3;1H.
What are the key properties of N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide?
N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide has a molecular weight of 642.71 g/mol, XLogP of 12.27, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(6,7-diphenylhept-6-enyl)phosphanyl]butyl]-N-phenylaniline;hydrobromide is sourced from PubChem (CID 173248698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).