CID 165375107

C46H26N6OS — CID 165375107

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3cc(C#N)ccc3Sc3ccc(C#N)cc31)c1ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc1-2
InChIInChI=1S/C46H26N6OS/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46/h2-24H,1H3
InChIKeyFDVYAWWCFXPIHG-UHFFFAOYSA-N
MW710.82 g/mol
LogP9.44
Rot. Bonds3

About CID 165375107

CID 165375107 (PubChem CID 165375107) has the molecular formula C46H26N6OS and a molecular weight of 710.82 g/mol.

Molecular Properties

Compound NameCID 165375107
PubChem CID165375107
Molecular FormulaC46H26N6OS
Molecular Weight710.82 g/mol
Exact Mass710.19
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3cc(C#N)ccc3Sc3ccc(C#N)cc31)c1ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc1-2
InChIInChI=1S/C46H26N6OS/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46/h2-24H,1H3
InChIKeyFDVYAWWCFXPIHG-UHFFFAOYSA-N
XLogP9.44
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 165375103
CID 165375103
CID 165375106
CID 165375106
CID 165374983
CID 165374983
CID 165375085
CID 165375085
CID 165375176
CID 165375176
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 165374905
CID 165374905
9-pyridin-2-yl-7-(1',3',6',8'-tetratert-butyl-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]-4-yl)oxycarbazole-3-carbonitrile
CID 165375156
8,8,14-trimethyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616528
7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 167415079
CID 165374962
CID 165374962
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288

Frequently Asked Questions

What is the IUPAC name of CID 165375107?
The IUPAC name of CID 165375107 (CID 165375107) is not available.
What is the SMILES notation for CID 165375107?
The canonical SMILES for CID 165375107 is C[n+]1[c-]n2c3c(cccc31)C1(c3cc(C#N)ccc3Sc3ccc(C#N)cc31)c1ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc1-2.
What is the InChIKey of CID 165375107?
The InChIKey is FDVYAWWCFXPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N6OS/c1-50-27-51-41-24-31(53-30-14-16-33-32-7-2-3-9-38(32)52(40(33)23-30)44-11-4-5-20-49-44)15-17-34(41)46(35-8-6-10-39(50)45(35)51)36-21-28(25-47)12-18-42(36)54-43-19-13-29(26-48)22-37(43)46/h2-24H,1H3.
What are the key properties of CID 165375107?
CID 165375107 has a molecular weight of 710.82 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375107 is sourced from PubChem (CID 165375107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).