(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate

C45H37F3N2O3PRhS- — CID 11434458

IUPAC(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate
SMILESC1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.[Rh].c1ccc(-c2nc(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C36H25N2P.C8H12.CHF3O3S.Rh/c1-4-15-27(16-5-1)36-37-32-23-13-12-22-31(32)35(38-36)34-30-21-11-10-14-26(30)24-25-33(34)39(28-17-6-2-7-18-28)29-19-8-3-9-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h1-25H;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7-;;
InChIKeyKFLOIQPUUCWEMA-ONEVTFJLSA-M
MW876.74 g/mol
LogP10.60
Rot. Bonds5

About (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate

(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate (PubChem CID 11434458) has the molecular formula C45H37F3N2O3PRhS- and a molecular weight of 876.74 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate
PubChem CID11434458
Molecular FormulaC45H37F3N2O3PRhS-
Molecular Weight876.74 g/mol
Exact Mass876.13
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate
SMILESC1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.[Rh].c1ccc(-c2nc(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C36H25N2P.C8H12.CHF3O3S.Rh/c1-4-15-27(16-5-1)36-37-32-23-13-12-22-31(32)35(38-36)34-30-21-11-10-14-26(30)24-25-33(34)39(28-17-6-2-7-18-28)29-19-8-3-9-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h1-25H;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7-;;
InChIKeyKFLOIQPUUCWEMA-ONEVTFJLSA-M
XLogP10.60
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.74
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
[1-(2-cyclobutylquinazolin-4-yl)naphthalen-2-yl]-diphenylphosphane
CID 25146331
4-[2-(dibromomethyl)naphthalen-1-yl]-2-phenylquinazoline
CID 11730838
4-[[1-[2-bis(4-hydroxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(4-hydroxyphenyl)phosphanyl]phenol
CID 102082604
[1-[2-bis[4-(trifluoromethyl)phenyl]phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 21470378
[1-(3,6-dimethylpyrazin-2-yl)naphthalen-2-yl]-diphenylphosphane
CID 15430391
diphenyl-[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 59732549
CID 11586115
CID 11586115
[1-[2-(3-fluorophenyl)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
CID 164886915
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-methyl-phenylphosphane
CID 11981183
diethylazanide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);chloride
CID 54759317
diphenyl-[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl]phosphane
CID 164683402

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate (CID 11434458) is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate is C1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.[Rh].c1ccc(-c2nc(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate?
The InChIKey is KFLOIQPUUCWEMA-ONEVTFJLSA-M. The full InChI is InChI=1S/C36H25N2P.C8H12.CHF3O3S.Rh/c1-4-15-27(16-5-1)36-37-32-23-13-12-22-31(32)35(38-36)34-30-21-11-10-14-26(30)24-25-33(34)39(28-17-6-2-7-18-28)29-19-8-3-9-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h1-25H;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7-;;.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate?
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate has a molecular weight of 876.74 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[1-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phosphane;rhodium;trifluoromethanesulfonate is sourced from PubChem (CID 11434458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).