1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol

C26H20I4N2O2P2S2 — CID 134486044

IUPAC1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol
SMILESCOc1cccc(NCC(O)Cn2c3ccc(C#CSP(I)I)cc3c3cc(C#CSP(I)I)ccc32)c1
InChIInChI=1S/C26H20I4N2O2P2S2/c1-34-22-4-2-3-20(15-22)31-16-21(33)17-32-25-7-5-18(9-11-37-35(27)28)13-23(25)24-14-19(6-8-26(24)32)10-12-38-36(29)30/h2-8,13-15,21,31,33H,16-17H2,1H3
InChIKeyHRFRUEPFEFTVJM-UHFFFAOYSA-N
MW1026.16 g/mol
LogP10.55
Rot. Bonds8

About 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol

1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol (PubChem CID 134486044) has the molecular formula C26H20I4N2O2P2S2 and a molecular weight of 1026.16 g/mol. Its IUPAC name is 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol
PubChem CID134486044
Molecular FormulaC26H20I4N2O2P2S2
Molecular Weight1026.16 g/mol
Exact Mass1025.66
IUPAC Name1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol
SMILESCOc1cccc(NCC(O)Cn2c3ccc(C#CSP(I)I)cc3c3cc(C#CSP(I)I)ccc32)c1
InChIInChI=1S/C26H20I4N2O2P2S2/c1-34-22-4-2-3-20(15-22)31-16-21(33)17-32-25-7-5-18(9-11-37-35(27)28)13-23(25)24-14-19(6-8-26(24)32)10-12-38-36(29)30/h2-8,13-15,21,31,33H,16-17H2,1H3
InChIKeyHRFRUEPFEFTVJM-UHFFFAOYSA-N
XLogP10.55
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.16
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
CID 981469
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline;ethane
CID 144579386
1-(3-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989238
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol
CID 981425
1-(3,6-diiodocarbazol-9-yl)-3-(3,4-dimethylanilino)propan-2-ol
CID 3119522
(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-(3,4-dimethylanilino)propan-2-ol
CID 989022
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 46851045
1-(3-bromoanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60719999
1-(3,6-dibromocarbazol-9-yl)-3-[(6-methoxy-2-pyridinyl)amino]propan-2-ol
CID 71254089
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol?
The IUPAC name of 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol (CID 134486044) is 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol is COc1cccc(NCC(O)Cn2c3ccc(C#CSP(I)I)cc3c3cc(C#CSP(I)I)ccc32)c1.
What is the InChIKey of 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol?
The InChIKey is HRFRUEPFEFTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20I4N2O2P2S2/c1-34-22-4-2-3-20(15-22)31-16-21(33)17-32-25-7-5-18(9-11-37-35(27)28)13-23(25)24-14-19(6-8-26(24)32)10-12-38-36(29)30/h2-8,13-15,21,31,33H,16-17H2,1H3.
What are the key properties of 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol?
1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol has a molecular weight of 1026.16 g/mol, XLogP of 10.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(2-diiodophosphanylsulfanylethynyl)carbazol-9-yl]-3-(3-methoxyanilino)propan-2-ol is sourced from PubChem (CID 134486044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).