[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane

C42H36O2P2S — CID 155148911

IUPAC[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cccc3c2OC2CSC[C@H](C3)Oc3c(cccc3P(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C42H36O2P2S/c1-5-17-35(18-6-1)45(36-19-7-2-8-20-36)39-25-13-15-31-27-34-30-47-29-33(43-41(31)39)28-32-16-14-26-40(42(32)44-34)46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-26,33-34H,27-30H2/t33-,34?/m0/s1
InChIKeyLGMYTJGRJDBBCD-CDRRMRQFSA-N
MW666.76 g/mol
LogP7.24
Rot. Bonds6

About [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane

[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane (PubChem CID 155148911) has the molecular formula C42H36O2P2S and a molecular weight of 666.76 g/mol. Its IUPAC name is [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane
PubChem CID155148911
Molecular FormulaC42H36O2P2S
Molecular Weight666.76 g/mol
Exact Mass666.19
IUPAC Name[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cccc3c2OC2CSC[C@H](C3)Oc3c(cccc3P(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C42H36O2P2S/c1-5-17-35(18-6-1)45(36-19-7-2-8-20-36)39-25-13-15-31-27-34-30-47-29-33(43-41(31)39)28-32-16-14-26-40(42(32)44-34)46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-26,33-34H,27-30H2/t33-,34?/m0/s1
InChIKeyLGMYTJGRJDBBCD-CDRRMRQFSA-N
XLogP7.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane with MolForge

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Related Compounds

[(1R,10R)-13-bis(4-fluorophenyl)phosphanyl-2,11-dioxatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-bis(4-fluorophenyl)phosphane
CID 155148915
4,13-difluoro-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaene
CID 123552832
[(1R,10S,14S)-12,20-dimethyl-2,22-dioxa-12-azapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaen-4-yl]-diphenylphosphane
CID 118360675
(5-diphenylphosphanyl-1-methyl-9H-xanthen-4-yl)-diphenylphosphane
CID 141077490
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
(20-diphenylphosphanyl-3-tricyclo[14.4.0.02,7]icosa-1(16),2(7),3,5,17,19-hexaenyl)-diphenylphosphane
CID 134992051
(19-diphenylphosphanyl-3-tricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaenyl)-diphenylphosphane
CID 134992058
[2-(7-diphenylphosphanyl-1-ethyl-2-methyl-2,3-dihydroinden-1-yl)-3-ethylphenyl]-diphenylphosphane
CID 123859117
(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
CID 89282822
1H-inden-4-yl(diphenyl)phosphane
CID 102082099
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
CID 87058834

Frequently Asked Questions

What is the IUPAC name of [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane?
The IUPAC name of [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane (CID 155148911) is [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane.
What is the SMILES notation for [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane?
The canonical SMILES for [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2cccc3c2OC2CSC[C@H](C3)Oc3c(cccc3P(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane?
The InChIKey is LGMYTJGRJDBBCD-CDRRMRQFSA-N. The full InChI is InChI=1S/C42H36O2P2S/c1-5-17-35(18-6-1)45(36-19-7-2-8-20-36)39-25-13-15-31-27-34-30-47-29-33(43-41(31)39)28-32-16-14-26-40(42(32)44-34)46(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-26,33-34H,27-30H2/t33-,34?/m0/s1.
What are the key properties of [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane?
[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane has a molecular weight of 666.76 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane is sourced from PubChem (CID 155148911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).