CID 129023545

C56H32N2S — CID 129023545

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3-c3ccc4c(sc5ccccc54)c32)c2ccccc21
InChIInChI=1S/C56H32N2S/c1-4-16-43-37(13-1)38-14-2-5-17-44(38)55(43)46-18-6-8-20-48(46)56(49-21-9-7-19-47(49)55)45-28-25-34(36-30-35-24-23-33-12-11-29-57-52(33)53(35)58-32-36)31-42(45)40-26-27-41-39-15-3-10-22-50(39)59-54(41)51(40)56/h1-32H
InChIKeyFYQDTFGIMFBHBO-UHFFFAOYSA-N
MW764.95 g/mol
LogP13.86
Rot. Bonds1

About CID 129023545

CID 129023545 (PubChem CID 129023545) has the molecular formula C56H32N2S and a molecular weight of 764.95 g/mol.

Molecular Properties

Compound NameCID 129023545
PubChem CID129023545
Molecular FormulaC56H32N2S
Molecular Weight764.95 g/mol
Exact Mass764.23
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3-c3ccc4c(sc5ccccc54)c32)c2ccccc21
InChIInChI=1S/C56H32N2S/c1-4-16-43-37(13-1)38-14-2-5-17-44(38)55(43)46-18-6-8-20-48(46)56(49-21-9-7-19-47(49)55)45-28-25-34(36-30-35-24-23-33-12-11-29-57-52(33)53(35)58-32-36)31-42(45)40-26-27-41-39-15-3-10-22-50(39)59-54(41)51(40)56/h1-32H
InChIKeyFYQDTFGIMFBHBO-UHFFFAOYSA-N
XLogP13.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylquinoline
CID 134529399
spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
CID 129023539
CID 129023539
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 137294981
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 171459979
2-dibenzothiophen-4-yl-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587632
CID 129023536
CID 129023536
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661
2-pyridin-2-yl-6-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)pyridine;2-pyridin-2-yl-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylpyridine;2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-yl-1,10-phenanthroline;2-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)-1,10-phenanthroline
CID 158905311

Frequently Asked Questions

What is the IUPAC name of CID 129023545?
The IUPAC name of CID 129023545 (CID 129023545) is not available.
What is the SMILES notation for CID 129023545?
The canonical SMILES for CID 129023545 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3-c3ccc4c(sc5ccccc54)c32)c2ccccc21.
What is the InChIKey of CID 129023545?
The InChIKey is FYQDTFGIMFBHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2S/c1-4-16-43-37(13-1)38-14-2-5-17-44(38)55(43)46-18-6-8-20-48(46)56(49-21-9-7-19-47(49)55)45-28-25-34(36-30-35-24-23-33-12-11-29-57-52(33)53(35)58-32-36)31-42(45)40-26-27-41-39-15-3-10-22-50(39)59-54(41)51(40)56/h1-32H.
What are the key properties of CID 129023545?
CID 129023545 has a molecular weight of 764.95 g/mol, XLogP of 13.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023545 is sourced from PubChem (CID 129023545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).