N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine

C30H38N2P2S2 — CID 139414189

IUPACN,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine
SMILESCCC(CC)P1(=S)c2cc(C)ccc2N2c3ccc(C)cc3P(=S)(N(CC)CC)c3cc(C)cc1c32
InChIInChI=1S/C30H38N2P2S2/c1-8-23(9-2)33(35)26-16-20(5)12-14-24(26)32-25-15-13-21(6)17-27(25)34(36,31(10-3)11-4)29-19-22(7)18-28(33)30(29)32/h12-19,23H,8-11H2,1-7H3
InChIKeyHWGWXVQGYDVMFS-UHFFFAOYSA-N
MW552.73 g/mol
LogP7.01
Rot. Bonds6

About N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine

N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine (PubChem CID 139414189) has the molecular formula C30H38N2P2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine.

Molecular Properties

Compound NameN,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine
PubChem CID139414189
Molecular FormulaC30H38N2P2S2
Molecular Weight552.73 g/mol
Exact Mass552.20
IUPAC NameN,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine
SMILESCCC(CC)P1(=S)c2cc(C)ccc2N2c3ccc(C)cc3P(=S)(N(CC)CC)c3cc(C)cc1c32
InChIInChI=1S/C30H38N2P2S2/c1-8-23(9-2)33(35)26-16-20(5)12-14-24(26)32-25-15-13-21(6)17-27(25)34(36,31(10-3)11-4)29-19-22(7)18-28(33)30(29)32/h12-19,23H,8-11H2,1-7H3
InChIKeyHWGWXVQGYDVMFS-UHFFFAOYSA-N
XLogP7.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine?
The IUPAC name of N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine (CID 139414189) is N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine.
What is the SMILES notation for N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine?
The canonical SMILES for N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine is CCC(CC)P1(=S)c2cc(C)ccc2N2c3ccc(C)cc3P(=S)(N(CC)CC)c3cc(C)cc1c32.
What is the InChIKey of N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine?
The InChIKey is HWGWXVQGYDVMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2P2S2/c1-8-23(9-2)33(35)26-16-20(5)12-14-24(26)32-25-15-13-21(6)17-27(25)34(36,31(10-3)11-4)29-19-22(7)18-28(33)30(29)32/h12-19,23H,8-11H2,1-7H3.
What are the key properties of N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine?
N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine has a molecular weight of 552.73 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5,11,17-trimethyl-14-pentan-3-yl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-amine is sourced from PubChem (CID 139414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).