3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide

C60H46N2O2P2S2 — CID 130396406

IUPAC3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
SMILESCC1(C)c2ccccc2P(=O)(c2ccccc2)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)P(=O)(c3ccccc3)c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C60H46N2O2P2S2/c1-59(2)43-23-11-15-27-51(43)65(63,41-19-7-5-8-20-41)53-35-39(31-33-45(53)59)61-47-25-13-17-29-55(47)67-57-38-50-58(37-49(57)61)68-56-30-18-14-26-48(56)62(50)40-32-34-46-54(36-40)66(64,42-21-9-6-10-22-42)52-28-16-12-24-44(52)60(46,3)4/h5-38H,1-4H3
InChIKeyJVXSBAXCIPHLKC-UHFFFAOYSA-N
MW953.12 g/mol
LogP13.69
Rot. Bonds4

About 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide

3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide (PubChem CID 130396406) has the molecular formula C60H46N2O2P2S2 and a molecular weight of 953.12 g/mol. Its IUPAC name is 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide.

Molecular Properties

Compound Name3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
PubChem CID130396406
Molecular FormulaC60H46N2O2P2S2
Molecular Weight953.12 g/mol
Exact Mass952.25
IUPAC Name3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
SMILESCC1(C)c2ccccc2P(=O)(c2ccccc2)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)P(=O)(c3ccccc3)c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C60H46N2O2P2S2/c1-59(2)43-23-11-15-27-51(43)65(63,41-19-7-5-8-20-41)53-35-39(31-33-45(53)59)61-47-25-13-17-29-55(47)67-57-38-50-58(37-49(57)61)68-56-30-18-14-26-48(56)62(50)40-32-34-46-54(36-40)66(64,42-21-9-6-10-22-42)52-28-16-12-24-44(52)60(46,3)4/h5-38H,1-4H3
InChIKeyJVXSBAXCIPHLKC-UHFFFAOYSA-N
XLogP13.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.12
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide with MolForge

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Related Compounds

3-[14-(9,9-dimethyl-10,10-dioxothioxanthen-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-9,9-dimethylthioxanthene 10,10-dioxide
CID 130396379
3'-carbazol-9-yl-10',14-diphenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] 14-oxide
CID 164736553
3'-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-14-phenylspiro[10-thia-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
CID 164736531
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
CID 153292089
10-phenyl-2-[7,7,14,14-tetramethyl-5-(10-oxo-10-phenylbenzo[b][1,4]benzothiaphosphinin-2-yl)quinolino[2,3-b]acridin-12-yl]benzo[b][1,4]benzothiaphosphinine 10-oxide
CID 130396402
6,14-bis[4-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide
CID 154599593
5-[4-(9,9-dimethyl-6-phenylfluoren-3-yl)phenyl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310315
5-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310256
3-[4-(9,9-dimethyl-10-phenyl-10H-anthracen-2-yl)phenyl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide
CID 153291882
10-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]thioxanthen-14-one
CID 164850182
N-dibenzothiophen-4-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-amine;N-dibenzothiophen-4-yl-5'-oxo-5'-phenyl-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-amine;N-dibenzothiophen-2-yl-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-amine
CID 159933102
12-(9,9-dimethyl-6-phenylfluoren-3-yl)-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
CID 121310803

Frequently Asked Questions

What is the IUPAC name of 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?
The IUPAC name of 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide (CID 130396406) is 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide.
What is the SMILES notation for 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?
The canonical SMILES for 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide is CC1(C)c2ccccc2P(=O)(c2ccccc2)c2cc(-n3c4ccccc4sc4cc5c(cc43)sc3ccccc3n5-c3ccc4c(c3)P(=O)(c3ccccc3)c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?
The InChIKey is JVXSBAXCIPHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2O2P2S2/c1-59(2)43-23-11-15-27-51(43)65(63,41-19-7-5-8-20-41)53-35-39(31-33-45(53)59)61-47-25-13-17-29-55(47)67-57-38-50-58(37-49(57)61)68-56-30-18-14-26-48(56)62(50)40-32-34-46-54(36-40)66(64,42-21-9-6-10-22-42)52-28-16-12-24-44(52)60(46,3)4/h5-38H,1-4H3.
What are the key properties of 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide?
3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide has a molecular weight of 953.12 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14-(10,10-dimethyl-5-oxo-5-phenylacridophosphin-3-yl)-[1,4]benzothiazino[2,3-b]phenothiazin-7-yl]-10,10-dimethyl-5-phenylacridophosphine 5-oxide is sourced from PubChem (CID 130396406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).