1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine

C47H60NO2P — CID 175640382

IUPAC1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine
SMILESCN(C)P1Oc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc3c2C2(CC3)CCc3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c(c32)O1
InChIInChI=1S/C47H60NO2P/c1-43(2,3)33-23-31(24-34(27-33)44(4,5)6)37-17-15-29-19-21-47-22-20-30-16-18-38(32-25-35(45(7,8)9)28-36(26-32)46(10,11)12)42(40(30)47)50-51(48(13)14)49-41(37)39(29)47/h15-18,23-28H,19-22H2,1-14H3
InChIKeyRVCLZPPOXDEDDY-UHFFFAOYSA-N
MW701.98 g/mol
LogP12.95
Rot. Bonds3

About 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine

1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine (PubChem CID 175640382) has the molecular formula C47H60NO2P and a molecular weight of 701.98 g/mol. Its IUPAC name is 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine.

Molecular Properties

Compound Name1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine
PubChem CID175640382
Molecular FormulaC47H60NO2P
Molecular Weight701.98 g/mol
Exact Mass701.44
IUPAC Name1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine
SMILESCN(C)P1Oc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc3c2C2(CC3)CCc3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c(c32)O1
InChIInChI=1S/C47H60NO2P/c1-43(2,3)33-23-31(24-34(27-33)44(4,5)6)37-17-15-29-19-21-47-22-20-30-16-18-38(32-25-35(45(7,8)9)28-36(26-32)46(10,11)12)42(40(30)47)50-51(48(13)14)49-41(37)39(29)47/h15-18,23-28H,19-22H2,1-14H3
InChIKeyRVCLZPPOXDEDDY-UHFFFAOYSA-N
XLogP12.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.98
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine?
The IUPAC name of 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine (CID 175640382) is 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine.
What is the SMILES notation for 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine?
The canonical SMILES for 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine is CN(C)P1Oc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc3c2C2(CC3)CCc3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c(c32)O1.
What is the InChIKey of 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine?
The InChIKey is RVCLZPPOXDEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60NO2P/c1-43(2,3)33-23-31(24-34(27-33)44(4,5)6)37-17-15-29-19-21-47-22-20-30-16-18-38(32-25-35(45(7,8)9)28-36(26-32)46(10,11)12)42(40(30)47)50-51(48(13)14)49-41(37)39(29)47/h15-18,23-28H,19-22H2,1-14H3.
What are the key properties of 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine?
1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine has a molecular weight of 701.98 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine is sourced from PubChem (CID 175640382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).