CID 134991798

C90H124Cl4N4P2Ru2 — CID 134991798

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(-c4cc(C)c(N5[C]N(c6c(C)cc(C)cc6C)CC5)c(C)c4)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C40H46N4.2C18H33P.2C7H6.4ClH.2Ru/c1-25-15-27(3)37(28(4)16-25)41-11-13-43(23-41)39-31(7)19-35(20-32(39)8)36-21-33(9)40(34(10)22-36)44-14-12-42(24-44)38-29(5)17-26(2)18-30(38)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h15-22H,11-14H2,1-10H3;2*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;2*+2/p-4
InChIKeyBTEOFQXHSSGJNS-UHFFFAOYSA-J
MW1667.91 g/mol
LogP27.54
Rot. Bonds13

About CID 134991798

CID 134991798 (PubChem CID 134991798) has the molecular formula C90H124Cl4N4P2Ru2 and a molecular weight of 1667.91 g/mol.

Molecular Properties

Compound NameCID 134991798
PubChem CID134991798
Molecular FormulaC90H124Cl4N4P2Ru2
Molecular Weight1667.91 g/mol
Exact Mass1666.61
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(-c4cc(C)c(N5[C]N(c6c(C)cc(C)cc6C)CC5)c(C)c4)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C40H46N4.2C18H33P.2C7H6.4ClH.2Ru/c1-25-15-27(3)37(28(4)16-25)41-11-13-43(23-41)39-31(7)19-35(20-32(39)8)36-21-33(9)40(34(10)22-36)44-14-12-42(24-44)38-29(5)17-26(2)18-30(38)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h15-22H,11-14H2,1-10H3;2*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;2*+2/p-4
InChIKeyBTEOFQXHSSGJNS-UHFFFAOYSA-J
XLogP27.54
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001667.91
LogP ≤ 527.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134991798?
The IUPAC name of CID 134991798 (CID 134991798) is not available.
What is the SMILES notation for CID 134991798?
The canonical SMILES for CID 134991798 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(-c4cc(C)c(N5[C]N(c6c(C)cc(C)cc6C)CC5)c(C)c4)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of CID 134991798?
The InChIKey is BTEOFQXHSSGJNS-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H46N4.2C18H33P.2C7H6.4ClH.2Ru/c1-25-15-27(3)37(28(4)16-25)41-11-13-43(23-41)39-31(7)19-35(20-32(39)8)36-21-33(9)40(34(10)22-36)44-14-12-42(24-44)38-29(5)17-26(2)18-30(38)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-7-5-3-2-4-6-7;;;;;;/h15-22H,11-14H2,1-10H3;2*16-18H,1-15H2;2*1-6H;4*1H;;/q;;;;;;;;;2*+2/p-4.
What are the key properties of CID 134991798?
CID 134991798 has a molecular weight of 1667.91 g/mol, XLogP of 27.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991798 is sourced from PubChem (CID 134991798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).