1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile

C49H54NP — CID 11262493

IUPAC1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccccc3c2-c2c(C#N)ccc3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C49H54NP/c1-46(2,3)35-25-36(47(4,5)6)28-39(27-35)51(40-29-37(48(7,8)9)26-38(30-40)49(10,11)12)43-24-23-33-18-14-16-20-42(33)45(43)44-34(31-50)22-21-32-17-13-15-19-41(32)44/h13-30H,1-12H3
InChIKeyIZYUSHBFOVSZEE-UHFFFAOYSA-N
MW687.95 g/mol
LogP12.48
Rot. Bonds4

About 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile

1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile (PubChem CID 11262493) has the molecular formula C49H54NP and a molecular weight of 687.95 g/mol. Its IUPAC name is 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile
PubChem CID11262493
Molecular FormulaC49H54NP
Molecular Weight687.95 g/mol
Exact Mass687.40
IUPAC Name1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccccc3c2-c2c(C#N)ccc3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C49H54NP/c1-46(2,3)35-25-36(47(4,5)6)28-39(27-35)51(40-29-37(48(7,8)9)26-38(30-40)49(10,11)12)43-24-23-33-18-14-16-20-42(33)45(43)44-34(31-50)22-21-32-17-13-15-19-41(32)44/h13-30H,1-12H3
InChIKeyIZYUSHBFOVSZEE-UHFFFAOYSA-N
XLogP12.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.95
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-tert-Butyl-2,3-naphthalenedicarbonitrile
CID 613000
9,10-Dicyanoanthracene
CID 71035
3,9-Phenanthrenedicarbonitrile
CID 344025
Binap, (A+-)-
CID 634876
Pyrene-1-carbonitrile
CID 3014262
2-[(1-Cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile
CID 2817201
(R)-(+)-2,2'-Bis(di(3,5-xylyl)phosphino)-1,1'-binaphthyl
CID 4189905
(S)-(-)-2,2'-Bis(di-p-tolylphosphino)-1, 1'-binaphthyl
CID 4189906
3-[3-(2-Cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile
CID 24761753
2-(2-Pyrenyl)acetonitrile
CID 2825910
2-(Naphthalen-2-yl)benzonitrile
CID 12490151
5-[4-(3,4-Dihydro-2H-pyrano[3,2-c]pyridin-5-yloxy)-2-methylphenyl]-4,6-dimethylpyridazin-3(2H)-one (14)
CID 126584461

Frequently Asked Questions

What is the IUPAC name of 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile?
The IUPAC name of 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile (CID 11262493) is 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccccc3c2-c2c(C#N)ccc3ccccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile?
The InChIKey is IZYUSHBFOVSZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54NP/c1-46(2,3)35-25-36(47(4,5)6)28-39(27-35)51(40-29-37(48(7,8)9)26-38(30-40)49(10,11)12)43-24-23-33-18-14-16-20-42(33)45(43)44-34(31-50)22-21-32-17-13-15-19-41(32)44/h13-30H,1-12H3.
What are the key properties of 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile?
1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile has a molecular weight of 687.95 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis(3,5-ditert-butylphenyl)phosphanylnaphthalen-1-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 11262493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).