[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane

C49H34N2OP2S — CID 134336512

IUPAC[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C49H34N2OP2S/c52-53(37-15-5-1-6-16-37,38-17-7-2-8-18-38)39-28-25-35(26-29-39)36-27-31-44-43-23-13-14-24-45(43)49-50-46-32-30-42(34-48(46)51(49)47(44)33-36)54(55,40-19-9-3-10-20-40)41-21-11-4-12-22-41/h1-34H
InChIKeyROUYFILMFMEKQI-UHFFFAOYSA-N
MW760.84 g/mol
LogP9.86
Rot. Bonds7

About [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane

[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 134336512) has the molecular formula C49H34N2OP2S and a molecular weight of 760.84 g/mol. Its IUPAC name is [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID134336512
Molecular FormulaC49H34N2OP2S
Molecular Weight760.84 g/mol
Exact Mass760.19
IUPAC Name[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C49H34N2OP2S/c52-53(37-15-5-1-6-16-37,38-17-7-2-8-18-38)39-28-25-35(26-29-39)36-27-31-44-43-23-13-14-24-45(43)49-50-46-32-30-42(34-48(46)51(49)47(44)33-36)54(55,40-19-9-3-10-20-40)41-21-11-4-12-22-41/h1-34H
InChIKeyROUYFILMFMEKQI-UHFFFAOYSA-N
XLogP9.86
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 148645003
11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
CID 134336504
[11-(5-diphenylphosphoryl-2-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336994
4,11-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;17-diphenylphosphoryl-11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-diphenylphosphoryl-5-[naphthalen-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 159309097
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane
CID 134336413
[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163459089
5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene
CID 163710280
7-[phenyl-(4-phenylphenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336657
17-(10-diphenylphosphorylphenanthren-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 134309388
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134453891
7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336609
11,17-bis(diphenylphosphoryl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134336479

Frequently Asked Questions

What is the IUPAC name of [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 134336512) is [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1.
What is the InChIKey of [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is ROUYFILMFMEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2OP2S/c52-53(37-15-5-1-6-16-37,38-17-7-2-8-18-38)39-28-25-35(26-29-39)36-27-31-44-43-23-13-14-24-45(43)49-50-46-32-30-42(34-48(46)51(49)47(44)33-36)54(55,40-19-9-3-10-20-40)41-21-11-4-12-22-41/h1-34H.
What are the key properties of [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane?
[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 760.84 g/mol, XLogP of 9.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134336512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).