(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine

C59H61N3P2 — CID 139124421

IUPAC(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2/C(=N/c3c(C)cccc3C)P3C=C[P@@]2N3c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C59H61N3P2/c1-34-26-40(7)52(41(8)27-34)48-20-16-21-49(53-42(9)28-35(2)29-43(53)10)57(48)61-59(60-56-38(5)18-15-19-39(56)6)63-24-25-64(61)62(63)58-50(54-44(11)30-36(3)31-45(54)12)22-17-23-51(58)55-46(13)32-37(4)33-47(55)14/h15-33H,1-14H3/b60-59-/t63?,64-/m1/s1
InChIKeyUIYZMIADLATLQR-WGMDGTOKSA-N
MW874.11 g/mol
LogP17.88
Rot. Bonds7

About (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine

(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine (PubChem CID 139124421) has the molecular formula C59H61N3P2 and a molecular weight of 874.11 g/mol. Its IUPAC name is (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine.

Molecular Properties

Compound Name(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine
PubChem CID139124421
Molecular FormulaC59H61N3P2
Molecular Weight874.11 g/mol
Exact Mass873.43
IUPAC Name(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2/C(=N/c3c(C)cccc3C)P3C=C[P@@]2N3c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C59H61N3P2/c1-34-26-40(7)52(41(8)27-34)48-20-16-21-49(53-42(9)28-35(2)29-43(53)10)57(48)61-59(60-56-38(5)18-15-19-39(56)6)63-24-25-64(61)62(63)58-50(54-44(11)30-36(3)31-45(54)12)22-17-23-51(58)55-46(13)32-37(4)33-47(55)14/h15-33H,1-14H3/b60-59-/t63?,64-/m1/s1
InChIKeyUIYZMIADLATLQR-WGMDGTOKSA-N
XLogP17.88
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.11
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine with MolForge

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Related Compounds

1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine
CID 139052837
N,1,3-tris(2,6-dimethylphenyl)-2,4-diiodo-1,3,2,4-diazadiphospholidin-5-imine
CID 122211610
CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 134905872
CID 134905872
2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one
CID 122363787
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929
1-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,3-diphenylphosphirene
CID 101269053
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892

Frequently Asked Questions

What is the IUPAC name of (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine?
The IUPAC name of (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine (CID 139124421) is (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine.
What is the SMILES notation for (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine?
The canonical SMILES for (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2/C(=N/c3c(C)cccc3C)P3C=C[P@@]2N3c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine?
The InChIKey is UIYZMIADLATLQR-WGMDGTOKSA-N. The full InChI is InChI=1S/C59H61N3P2/c1-34-26-40(7)52(41(8)27-34)48-20-16-21-49(53-42(9)28-35(2)29-43(53)10)57(48)61-59(60-56-38(5)18-15-19-39(56)6)63-24-25-64(61)62(63)58-50(54-44(11)30-36(3)31-45(54)12)22-17-23-51(58)55-46(13)32-37(4)33-47(55)14/h15-33H,1-14H3/b60-59-/t63?,64-/m1/s1.
What are the key properties of (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine?
(1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine has a molecular weight of 874.11 g/mol, XLogP of 17.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,7-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-2,7-diaza-1,4-diphosphabicyclo[2.2.1]hept-5-en-3-imine is sourced from PubChem (CID 139124421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).