CID 177479537

C42H28Cl2N3O4P3 — CID 177479537

IUPAC—
SMILESClP1(Cl)=NP2(=NP3(=N1)Oc1ccc4ccccc4c1Cc1c(ccc4ccccc14)O3)Oc1ccc3ccccc3c1Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C42H28Cl2N3O4P3/c43-52(44)45-53(48-39-21-17-27-9-1-5-13-31(27)35(39)25-36-32-14-6-2-10-28(32)18-22-40(36)49-53)47-54(46-52)50-41-23-19-29-11-3-7-15-33(29)37(41)26-38-34-16-8-4-12-30(34)20-24-42(38)51-54/h1-24H,25-26H2
InChIKeySJTRPDAVCUMVCV-UHFFFAOYSA-N
MW802.53 g/mol
LogP15.05
Rot. Bonds

About CID 177479537

CID 177479537 (PubChem CID 177479537) has the molecular formula C42H28Cl2N3O4P3 and a molecular weight of 802.53 g/mol.

Molecular Properties

Compound NameCID 177479537
PubChem CID177479537
Molecular FormulaC42H28Cl2N3O4P3
Molecular Weight802.53 g/mol
Exact Mass801.07
IUPAC Name—
SMILESClP1(Cl)=NP2(=NP3(=N1)Oc1ccc4ccccc4c1Cc1c(ccc4ccccc14)O3)Oc1ccc3ccccc3c1Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C42H28Cl2N3O4P3/c43-52(44)45-53(48-39-21-17-27-9-1-5-13-31(27)35(39)25-36-32-14-6-2-10-28(32)18-22-40(36)49-53)47-54(46-52)50-41-23-19-29-11-3-7-15-33(29)37(41)26-38-34-16-8-4-12-30(34)20-24-42(38)51-54/h1-24H,25-26H2
InChIKeySJTRPDAVCUMVCV-UHFFFAOYSA-N
XLogP15.05
TPSA74.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.53
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 20820440
14,16-diphenyl-14,16-bis(selanylidene)-13,17-dioxa-15-selena-14λ5,16λ5-diphosphapentacyclo[16.8.0.03,12.04,9.021,26]hexacosa-1(18),3(12),4,6,8,10,19,21,23,25-decaene
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3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene
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4,4,6,6-tetrachlorospiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2'-3,4-dihydrobenzo[h][1,3,2]benzoxazaphosphinine]
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13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
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14-[2-[13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaen-14-yloxy(diphenyl)methyl]phenoxy]-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
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Frequently Asked Questions

What is the IUPAC name of CID 177479537?
The IUPAC name of CID 177479537 (CID 177479537) is not available.
What is the SMILES notation for CID 177479537?
The canonical SMILES for CID 177479537 is ClP1(Cl)=NP2(=NP3(=N1)Oc1ccc4ccccc4c1Cc1c(ccc4ccccc14)O3)Oc1ccc3ccccc3c1Cc1c(ccc3ccccc13)O2.
What is the InChIKey of CID 177479537?
The InChIKey is SJTRPDAVCUMVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Cl2N3O4P3/c43-52(44)45-53(48-39-21-17-27-9-1-5-13-31(27)35(39)25-36-32-14-6-2-10-28(32)18-22-40(36)49-53)47-54(46-52)50-41-23-19-29-11-3-7-15-33(29)37(41)26-38-34-16-8-4-12-30(34)20-24-42(38)51-54/h1-24H,25-26H2.
What are the key properties of CID 177479537?
CID 177479537 has a molecular weight of 802.53 g/mol, XLogP of 15.05, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177479537 is sourced from PubChem (CID 177479537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).