(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine

C41H48N2P2 — CID 167100695

IUPAC(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine
SMILESCC(/C=C\C=C/N)P(Cc1ccc2ccccc2c1-c1c(CP(c2ccccn2)C(C)(C)C)ccc2ccccc12)C(C)(C)C
InChIInChI=1S/C41H48N2P2/c1-30(16-12-14-26-42)44(40(2,3)4)28-33-24-22-31-17-8-10-19-35(31)38(33)39-34(25-23-32-18-9-11-20-36(32)39)29-45(41(5,6)7)37-21-13-15-27-43-37/h8-27,30H,28-29,42H2,1-7H3/b16-12-,26-14-
InChIKeyVNWQMJSFZGEBTL-MVONKVOISA-N
MW630.80 g/mol
LogP11.36
Rot. Bonds9

About (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine

(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine (PubChem CID 167100695) has the molecular formula C41H48N2P2 and a molecular weight of 630.80 g/mol. Its IUPAC name is (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine
PubChem CID167100695
Molecular FormulaC41H48N2P2
Molecular Weight630.80 g/mol
Exact Mass630.33
IUPAC Name(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine
SMILESCC(/C=C\C=C/N)P(Cc1ccc2ccccc2c1-c1c(CP(c2ccccn2)C(C)(C)C)ccc2ccccc12)C(C)(C)C
InChIInChI=1S/C41H48N2P2/c1-30(16-12-14-26-42)44(40(2,3)4)28-33-24-22-31-17-8-10-19-35(31)38(33)39-34(25-23-32-18-9-11-20-36(32)39)29-45(41(5,6)7)37-21-13-15-27-43-37/h8-27,30H,28-29,42H2,1-7H3/b16-12-,26-14-
InChIKeyVNWQMJSFZGEBTL-MVONKVOISA-N
XLogP11.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine (CID 167100695) is (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine is CC(/C=C\C=C/N)P(Cc1ccc2ccccc2c1-c1c(CP(c2ccccn2)C(C)(C)C)ccc2ccccc12)C(C)(C)C.
What is the InChIKey of (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine?
The InChIKey is VNWQMJSFZGEBTL-MVONKVOISA-N. The full InChI is InChI=1S/C41H48N2P2/c1-30(16-12-14-26-42)44(40(2,3)4)28-33-24-22-31-17-8-10-19-35(31)38(33)39-34(25-23-32-18-9-11-20-36(32)39)29-45(41(5,6)7)37-21-13-15-27-43-37/h8-27,30H,28-29,42H2,1-7H3/b16-12-,26-14-.
What are the key properties of (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine?
(1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine has a molecular weight of 630.80 g/mol, XLogP of 11.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-[tert-butyl-[[1-[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]phosphanyl]hexa-1,3-dien-1-amine is sourced from PubChem (CID 167100695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).