CID 129023023

C63H40N2S — CID 129023023

IUPAC—
SMILESC1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)cc3)c2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C63H40N2S/c1-2-17-39(18-3-1)40-33-35-41(36-34-40)65-55-31-14-13-30-54(55)64-61(65)45-22-16-29-52-58(45)60-53(37-38-57-59(60)44-21-6-15-32-56(44)66-57)63(52)50-27-11-9-25-48(50)62(49-26-10-12-28-51(49)63)46-23-7-4-19-42(46)43-20-5-8-24-47(43)62/h1-11,13-27,29-38H,12,28H2
InChIKeyKHXNSVYBSJSAKA-UHFFFAOYSA-N
MW857.09 g/mol
LogP16.02
Rot. Bonds3

About CID 129023023

CID 129023023 (PubChem CID 129023023) has the molecular formula C63H40N2S and a molecular weight of 857.09 g/mol.

Molecular Properties

Compound NameCID 129023023
PubChem CID129023023
Molecular FormulaC63H40N2S
Molecular Weight857.09 g/mol
Exact Mass856.29
IUPAC Name—
SMILESC1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)cc3)c2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C63H40N2S/c1-2-17-39(18-3-1)40-33-35-41(36-34-40)65-55-31-14-13-30-54(55)64-61(65)45-22-16-29-52-58(45)60-53(37-38-57-59(60)44-21-6-15-32-56(44)66-57)63(52)50-27-11-9-25-48(50)62(49-26-10-12-28-51(49)63)46-23-7-4-19-42(46)43-20-5-8-24-47(43)62/h1-11,13-27,29-38H,12,28H2
InChIKeyKHXNSVYBSJSAKA-UHFFFAOYSA-N
XLogP16.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2'-(1-phenylbenzimidazol-2-yl)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-14,9'-fluorene]-4-yl]aniline
CID 163651311
CID 162097480
CID 162097480
CID 174120499
CID 174120499
CID 23590271
CID 23590271
2-phenyl-1-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzimidazole
CID 164938475
1-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylbenzimidazole
CID 146495716
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236586
CID 174120506
CID 174120506
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261

Frequently Asked Questions

What is the IUPAC name of CID 129023023?
The IUPAC name of CID 129023023 (CID 129023023) is not available.
What is the SMILES notation for CID 129023023?
The canonical SMILES for CID 129023023 is C1=CC2=C(CC1)C1(c3ccccc3C23c2ccccc2-c2ccccc23)c2cccc(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)cc3)c2-c2c1ccc1sc3ccccc3c21.
What is the InChIKey of CID 129023023?
The InChIKey is KHXNSVYBSJSAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2S/c1-2-17-39(18-3-1)40-33-35-41(36-34-40)65-55-31-14-13-30-54(55)64-61(65)45-22-16-29-52-58(45)60-53(37-38-57-59(60)44-21-6-15-32-56(44)66-57)63(52)50-27-11-9-25-48(50)62(49-26-10-12-28-51(49)63)46-23-7-4-19-42(46)43-20-5-8-24-47(43)62/h1-11,13-27,29-38H,12,28H2.
What are the key properties of CID 129023023?
CID 129023023 has a molecular weight of 857.09 g/mol, XLogP of 16.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023023 is sourced from PubChem (CID 129023023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).