CID 134272865

C52H28S2 — CID 134272865

IUPAC—
SMILESc1ccc2c(c1)C1=C(c3ccccc3C13c1ccccc1-c1c3ccc3sc4ccccc4c13)C21c2ccccc2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C52H28S2/c1-7-19-35-29(13-1)45-39(25-27-43-47(45)33-17-5-11-23-41(33)53-43)51(35)37-21-9-3-15-31(37)50-49(51)32-16-4-10-22-38(32)52(50)36-20-8-2-14-30(36)46-40(52)26-28-44-48(46)34-18-6-12-24-42(34)54-44/h1-28H
InChIKeyYDVKSHPOSFBDRN-UHFFFAOYSA-N
MW716.93 g/mol
LogP13.99
Rot. Bonds

About CID 134272865

CID 134272865 (PubChem CID 134272865) has the molecular formula C52H28S2 and a molecular weight of 716.93 g/mol.

Molecular Properties

Compound NameCID 134272865
PubChem CID134272865
Molecular FormulaC52H28S2
Molecular Weight716.93 g/mol
Exact Mass716.16
IUPAC Name—
SMILESc1ccc2c(c1)C1=C(c3ccccc3C13c1ccccc1-c1c3ccc3sc4ccccc4c13)C21c2ccccc2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C52H28S2/c1-7-19-35-29(13-1)45-39(25-27-43-47(45)33-17-5-11-23-41(33)53-43)51(35)37-21-9-3-15-31(37)50-49(51)32-16-4-10-22-38(32)52(50)36-20-8-2-14-30(36)46-40(52)26-28-44-48(46)34-18-6-12-24-42(34)54-44/h1-28H
InChIKeyYDVKSHPOSFBDRN-UHFFFAOYSA-N
XLogP13.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 145291896
CID 145291896
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
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
2,4-diphenyl-6-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134251837
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
4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-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'-xanthene]
CID 167340465
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
2,4-diphenyl-6-[3-(3-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'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 148983450
12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169060832
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(4-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 146333073

Frequently Asked Questions

What is the IUPAC name of CID 134272865?
The IUPAC name of CID 134272865 (CID 134272865) is not available.
What is the SMILES notation for CID 134272865?
The canonical SMILES for CID 134272865 is c1ccc2c(c1)C1=C(c3ccccc3C13c1ccccc1-c1c3ccc3sc4ccccc4c13)C21c2ccccc2-c2c1ccc1sc3ccccc3c21.
What is the InChIKey of CID 134272865?
The InChIKey is YDVKSHPOSFBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28S2/c1-7-19-35-29(13-1)45-39(25-27-43-47(45)33-17-5-11-23-41(33)53-43)51(35)37-21-9-3-15-31(37)50-49(51)32-16-4-10-22-38(32)52(50)36-20-8-2-14-30(36)46-40(52)26-28-44-48(46)34-18-6-12-24-42(34)54-44/h1-28H.
What are the key properties of CID 134272865?
CID 134272865 has a molecular weight of 716.93 g/mol, XLogP of 13.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134272865 is sourced from PubChem (CID 134272865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).