CID 165375103

C56H36N4OS — CID 165375103

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cccc2-c2ccccc2)Sc2cccc(-c3ccccc3)c21
InChIInChI=1S/C56H36N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,1H3
InChIKeySJUWWAHJOOTCGN-UHFFFAOYSA-N
MW813.00 g/mol
LogP13.03
Rot. Bonds5

About CID 165375103

CID 165375103 (PubChem CID 165375103) has the molecular formula C56H36N4OS and a molecular weight of 813.00 g/mol.

Molecular Properties

Compound NameCID 165375103
PubChem CID165375103
Molecular FormulaC56H36N4OS
Molecular Weight813.00 g/mol
Exact Mass812.26
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cccc2-c2ccccc2)Sc2cccc(-c3ccccc3)c21
InChIInChI=1S/C56H36N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,1H3
InChIKeySJUWWAHJOOTCGN-UHFFFAOYSA-N
XLogP13.03
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 165375107
CID 165375107
14-methyl-1',8'-diphenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-thioxanthene]
CID 165374791
CID 165374983
CID 165374983
CID 165375085
CID 165375085
CID 165374905
CID 165374905
CID 165374944
CID 165374944
9-pyridin-2-yl-2-[3-[3-(1,1,4,4-tetramethyl-7-phenyl-2,3-dihydro-1-benzogermin-8-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166497139
CID 165375106
CID 165375106
CID 165374962
CID 165374962
8-phenyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611360
CID 165375257
CID 165375257
CID 165375108
CID 165375108

Frequently Asked Questions

What is the IUPAC name of CID 165375103?
The IUPAC name of CID 165375103 (CID 165375103) is not available.
What is the SMILES notation for CID 165375103?
The canonical SMILES for CID 165375103 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc3-2)c2c(cccc2-c2ccccc2)Sc2cccc(-c3ccccc3)c21.
What is the InChIKey of CID 165375103?
The InChIKey is SJUWWAHJOOTCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,1H3.
What are the key properties of CID 165375103?
CID 165375103 has a molecular weight of 813.00 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375103 is sourced from PubChem (CID 165375103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).