1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

C35H54NO2P — CID 10626526

IUPAC1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(NC1CCCCC1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C35H54NO2P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)38-39(36-27-16-14-13-15-17-27)37-30(23)28(21-25)34(7,8)9/h19-22,27,36H,13-18H2,1-12H3
InChIKeyXXRWBDXPJKBATR-UHFFFAOYSA-N
MW551.80 g/mol
LogP10.39
Rot. Bonds2

About 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine

1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (PubChem CID 10626526) has the molecular formula C35H54NO2P and a molecular weight of 551.80 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
PubChem CID10626526
Molecular FormulaC35H54NO2P
Molecular Weight551.80 g/mol
Exact Mass551.39
IUPAC Name1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(NC1CCCCC1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C35H54NO2P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)38-39(36-27-16-14-13-15-17-27)37-30(23)28(21-25)34(7,8)9/h19-22,27,36H,13-18H2,1-12H3
InChIKeyXXRWBDXPJKBATR-UHFFFAOYSA-N
XLogP10.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

N-bis(4-tert-butylphenoxy)phosphinothioylcyclohexanamine
CID 21507237
N6,N6-diethyl-4,8-di(tert-butyl)-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-amine
CID 631871
Bis(3,5-di-t-butyl-salicylidene)-1,2-diaminocyclohexane
CID 87723592
1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 176593630
N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
CID 23414661
2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
CID 23414663
2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
CID 23414664
2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
CID 58870482
4,6,12,14,19,21-Hexatert-butyl-8,10,23-trioxa-9-phosphapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2(7),3,5,11(16),12,14,17(22),18,20-nonaene
CID 15902282
(Z)-1-(1,9-ditert-butyl-3,7-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium-11-yl)prop-1-en-2-amine
CID 101419069
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 101450377
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 101450378

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The IUPAC name of 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine (CID 10626526) is 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(NC1CCCCC1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
The InChIKey is XXRWBDXPJKBATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54NO2P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)38-39(36-27-16-14-13-15-17-27)37-30(23)28(21-25)34(7,8)9/h19-22,27,36H,13-18H2,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine?
1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine has a molecular weight of 551.80 g/mol, XLogP of 10.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine is sourced from PubChem (CID 10626526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).