[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

C48H33N3OP2S — CID 134336994

IUPAC[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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)nc1
InChIInChI=1S/C48H33N3OP2S/c52-53(35-15-5-1-6-16-35,36-17-7-2-8-18-36)40-27-29-44(49-33-40)34-25-28-42-41-23-13-14-24-43(41)48-50-45-30-26-39(32-47(45)51(48)46(42)31-34)54(55,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H
InChIKeyXNZSRKPOUNPGGG-UHFFFAOYSA-N
MW761.83 g/mol
LogP9.25
Rot. Bonds7

About [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

[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 (PubChem CID 134336994) has the molecular formula C48H33N3OP2S and a molecular weight of 761.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134336994
Molecular FormulaC48H33N3OP2S
Molecular Weight761.83 g/mol
Exact Mass761.18
IUPAC Name[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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)nc1
InChIInChI=1S/C48H33N3OP2S/c52-53(35-15-5-1-6-16-35,36-17-7-2-8-18-36)40-27-29-44(49-33-40)34-25-28-42-41-23-13-14-24-43(41)48-50-45-30-26-39(32-47(45)51(48)46(42)31-34)54(55,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H
InChIKeyXNZSRKPOUNPGGG-UHFFFAOYSA-N
XLogP9.25
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.83
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
(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
7-diphenylphosphoryl-13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;5-diphenylphosphoryl-22-(5-diphenylphosphoryl-2-pyridinyl)-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(25),21,23-dodecaene
CID 158303638
diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-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(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane
CID 134459669
[6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-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(25),21,23-dodecaen-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 140863544
7-(6-diphenylphosphorylnaphthalen-2-yl)-13-(4-diphenylphosphorylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;5-(4-diphenylphosphorylphenyl)-22-(5-diphenylphosphoryl-2-pyridinyl)-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(25),21,23-dodecaene;7-(5-diphenylphosphoryl-2-pyridinyl)-13-(7-diphenylphosphorylquinolin-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
CID 159859302
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
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
CID 161453794
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
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
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-(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccccc4c4nc5ccc(P(=S)(c6ccccc6)c6ccccc6)cc5n4c3c2)nc1.
What is the InChIKey of [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?
The InChIKey is XNZSRKPOUNPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3OP2S/c52-53(35-15-5-1-6-16-35,36-17-7-2-8-18-36)40-27-29-44(49-33-40)34-25-28-42-41-23-13-14-24-43(41)48-50-45-30-26-39(32-47(45)51(48)46(42)31-34)54(55,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H.
What are the key properties of [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?
[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 has a molecular weight of 761.83 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).