calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)

C96H72CaO8P2 — CID 139257087

IUPACcalcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)
SMILESO=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.O=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.[Ca+2]
InChIInChI=1S/2C48H37O4P.Ca/c2*49-53(50)51-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)52-53)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42;/h2*1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,49,50);/q;;+2/p-2
InChIKeyXFXZXEIZCAQYDQ-UHFFFAOYSA-L
MW1455.65 g/mol
LogP24.21
Rot. Bonds4

About calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)

calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) (PubChem CID 139257087) has the molecular formula C96H72CaO8P2 and a molecular weight of 1455.65 g/mol. Its IUPAC name is calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide).

Molecular Properties

Compound Namecalcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)
PubChem CID139257087
Molecular FormulaC96H72CaO8P2
Molecular Weight1455.65 g/mol
Exact Mass1454.43
IUPAC Namecalcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)
SMILESO=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.O=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.[Ca+2]
InChIInChI=1S/2C48H37O4P.Ca/c2*49-53(50)51-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)52-53)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42;/h2*1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,49,50);/q;;+2/p-2
InChIKeyXFXZXEIZCAQYDQ-UHFFFAOYSA-L
XLogP24.21
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.65
LogP ≤ 524.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) with MolForge

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Related Compounds

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CID 102414973
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10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
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CID 167993505
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13-[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-3-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]-3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 20758576

Frequently Asked Questions

What is the IUPAC name of calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)?
The IUPAC name of calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) (CID 139257087) is calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide).
What is the SMILES notation for calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)?
The canonical SMILES for calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) is O=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.O=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc34)cc3c(c2-c2c4c(cc(-c5cc6ccccc6c6ccccc56)c2O1)CCCC4)CCCC3.[Ca+2].
What is the InChIKey of calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)?
The InChIKey is XFXZXEIZCAQYDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C48H37O4P.Ca/c2*49-53(50)51-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)52-53)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42;/h2*1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,49,50);/q;;+2/p-2.
What are the key properties of calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide)?
calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) has a molecular weight of 1455.65 g/mol, XLogP of 24.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(13-oxido-10,16-di(phenanthren-9-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide) is sourced from PubChem (CID 139257087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).