CID 145291876

C60H41N3S — CID 145291876

IUPAC—
SMILESC=Nc1ccccc1CN(Cc1ccc2c(c1)-c1c(ccc3sc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21)c1ccccc1N=C
InChIInChI=1S/C60H41N3S/c1-61-52-27-13-3-17-39(52)37-63(54-29-15-14-28-53(54)62-2)36-38-31-32-46-43(35-38)57-51(33-34-56-58(57)42-20-6-16-30-55(42)64-56)60(46)49-25-11-9-23-47(49)59(48-24-10-12-26-50(48)60)44-21-7-4-18-40(44)41-19-5-8-22-45(41)59/h3-35H,1-2,36-37H2
InChIKeyOORCDLKRSGGTMY-UHFFFAOYSA-N
MW836.08 g/mol
LogP14.97
Rot. Bonds7

About CID 145291876

CID 145291876 (PubChem CID 145291876) has the molecular formula C60H41N3S and a molecular weight of 836.08 g/mol.

Molecular Properties

Compound NameCID 145291876
PubChem CID145291876
Molecular FormulaC60H41N3S
Molecular Weight836.08 g/mol
Exact Mass835.30
IUPAC Name—
SMILESC=Nc1ccccc1CN(Cc1ccc2c(c1)-c1c(ccc3sc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21)c1ccccc1N=C
InChIInChI=1S/C60H41N3S/c1-61-52-27-13-3-17-39(52)37-63(54-29-15-14-28-53(54)62-2)36-38-31-32-46-43(35-38)57-51(33-34-56-58(57)42-20-6-16-30-55(42)64-56)60(46)49-25-11-9-23-47(49)59(48-24-10-12-26-50(48)60)44-21-7-4-18-40(44)41-19-5-8-22-45(41)59/h3-35H,1-2,36-37H2
InChIKeyOORCDLKRSGGTMY-UHFFFAOYSA-N
XLogP14.97
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
CID 122504097
CID 145291896
CID 145291896
CID 134272865
CID 134272865
N,N-diphenylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463355
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
CID 130463327
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-1-amine
CID 130463288
N-(9,9-dimethylfluoren-2-yl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-amine
CID 130463338
N-(4-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463343
5-(10-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-5-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314405

Frequently Asked Questions

What is the IUPAC name of CID 145291876?
The IUPAC name of CID 145291876 (CID 145291876) is not available.
What is the SMILES notation for CID 145291876?
The canonical SMILES for CID 145291876 is C=Nc1ccccc1CN(Cc1ccc2c(c1)-c1c(ccc3sc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21)c1ccccc1N=C.
What is the InChIKey of CID 145291876?
The InChIKey is OORCDLKRSGGTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3S/c1-61-52-27-13-3-17-39(52)37-63(54-29-15-14-28-53(54)62-2)36-38-31-32-46-43(35-38)57-51(33-34-56-58(57)42-20-6-16-30-55(42)64-56)60(46)49-25-11-9-23-47(49)59(48-24-10-12-26-50(48)60)44-21-7-4-18-40(44)41-19-5-8-22-45(41)59/h3-35H,1-2,36-37H2.
What are the key properties of CID 145291876?
CID 145291876 has a molecular weight of 836.08 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145291876 is sourced from PubChem (CID 145291876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).