(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene

C18H25N5O2P3S2+ — CID 139045278

IUPAC(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene
SMILESc1ccc(SP2(Sc3ccccc3)=N[P+]3(N=[P@@]4(NCCCO4)N2)NCCCO3)cc1
InChIInChI=1S/C18H25N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20,22H,7-8,13-16H2/q+1/t26-,27?/m0/s1
InChIKeyNBYSAESRPABTKB-QBHOUYDASA-N
MW500.49 g/mol
LogP6.76
Rot. Bonds4

About (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene

(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene (PubChem CID 139045278) has the molecular formula C18H25N5O2P3S2+ and a molecular weight of 500.49 g/mol. Its IUPAC name is (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene.

Molecular Properties

Compound Name(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene
PubChem CID139045278
Molecular FormulaC18H25N5O2P3S2+
Molecular Weight500.49 g/mol
Exact Mass500.07
IUPAC Name(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene
SMILESc1ccc(SP2(Sc3ccccc3)=N[P+]3(N=[P@@]4(NCCCO4)N2)NCCCO3)cc1
InChIInChI=1S/C18H25N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20,22H,7-8,13-16H2/q+1/t26-,27?/m0/s1
InChIKeyNBYSAESRPABTKB-QBHOUYDASA-N
XLogP6.76
TPSA79.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene with MolForge

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Related Compounds

(6R,8S)-15,15-bis(phenylsulfanyl)-5,13-dioxa-1,7,9,14,16-pentaza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
CID 139045287
15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
CID 102578777
4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
CID 102578774
2-phenyl-1,2λ5-oxaphosphirane 2-oxide
CID 91007999
3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol
CID 139045292
morpholine;(phenyldisulfanyl)benzene
CID 87064423
2-(phenylsulfanylmethylsulfanyl)oxane
CID 15251861
3-phenylsulfanylpyrrolidine
CID 18337182
2-(2-bromophenyl)-1,3-oxazinane
CID 82293281
2-phenyl-5-phenylsulfanyl-4,5-dihydro-1,3-oxazole
CID 132523730
1,3-oxazinan-2-yl(phenyl)methanone
CID 121217862
(5S)-5-phenyl-1,4-oxazepane
CID 86332618

Frequently Asked Questions

What is the IUPAC name of (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene?
The IUPAC name of (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene (CID 139045278) is (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene.
What is the SMILES notation for (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene?
The canonical SMILES for (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene is c1ccc(SP2(Sc3ccccc3)=N[P+]3(N=[P@@]4(NCCCO4)N2)NCCCO3)cc1.
What is the InChIKey of (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene?
The InChIKey is NBYSAESRPABTKB-QBHOUYDASA-N. The full InChI is InChI=1S/C18H25N5O2P3S2/c1-3-9-17(10-4-1)29-28(30-18-11-5-2-6-12-18)22-26(19-13-7-15-24-26)21-27(23-28)20-14-8-16-25-27/h1-6,9-12,19-20,22H,7-8,13-16H2/q+1/t26-,27?/m0/s1.
What are the key properties of (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene?
(6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene has a molecular weight of 500.49 g/mol, XLogP of 6.76, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-15,15-bis(phenylsulfanyl)-5,9-dioxa-1,7,13,14,16-pentaza-6λ5,15λ5-diphospha-8-phosphoniadispiro[5.1.58.36]hexadeca-6,14-diene is sourced from PubChem (CID 139045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).