24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene

C35H20N2S — CID 140956620

IUPAC24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2cc3sc5ccccc5c3cc42)cc1
InChIInChI=1S/C35H20N2S/c1-2-9-21(10-3-1)37-31-14-6-4-11-22(31)28-17-25-26-18-29-23-12-5-7-15-33(23)38-34(29)20-30(26)35-24(13-8-16-36-35)27(25)19-32(28)37/h1-20H
InChIKeyBQMJSFLUVJDRFZ-UHFFFAOYSA-N
MW500.63 g/mol
LogP10.01
Rot. Bonds1

About 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene

24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene (PubChem CID 140956620) has the molecular formula C35H20N2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene
PubChem CID140956620
Molecular FormulaC35H20N2S
Molecular Weight500.63 g/mol
Exact Mass500.13
IUPAC Name24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2cc3sc5ccccc5c3cc42)cc1
InChIInChI=1S/C35H20N2S/c1-2-9-21(10-3-1)37-31-14-6-4-11-22(31)28-17-25-26-18-29-23-12-5-7-15-33(23)38-34(29)20-30(26)35-24(13-8-16-36-35)27(25)19-32(28)37/h1-20H
InChIKeyBQMJSFLUVJDRFZ-UHFFFAOYSA-N
XLogP10.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene with MolForge

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Related Compounds

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CID 140956310
23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
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17,18-diisocyano-4,24-diphenyl-4,16,19,24-tetrazaoctacyclo[19.11.0.02,14.03,11.05,10.015,20.023,31.025,30]dotriaconta-1(21),2(14),3(11),5,7,9,12,15(20),16,18,22,25,27,29,31-pentadecaene;5-phenyl-30-thia-5,16-diazaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1,3,6,8,10,12,14,16,18,20,22,24,26,28,31-pentadecaene;11-phenyl-24-thia-11,16-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene;24-phenyl-4-thia-19,24-diazaoctacyclo[19.11.0.02,14.03,11.05,10.015,20.023,31.025,30]dotriaconta-1,3(11),5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene;24-phenyl-10-thia-19,24-diazaoctacyclo[19.11.0.02,14.03,11.04,9.015,20.023,31.025,30]dotriaconta-1,3(11),4,6,8,12,14,16,18,20,22,25,27,29,31-pentadecaene
CID 157426982
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10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
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dibenzothiophene;9-phenylcarbazole
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11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
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7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene?
The IUPAC name of 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene (CID 140956620) is 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene.
What is the SMILES notation for 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene?
The canonical SMILES for 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2cc3sc5ccccc5c3cc42)cc1.
What is the InChIKey of 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene?
The InChIKey is BQMJSFLUVJDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2S/c1-2-9-21(10-3-1)37-31-14-6-4-11-22(31)28-17-25-26-18-29-23-12-5-7-15-33(23)38-34(29)20-30(26)35-24(13-8-16-36-35)27(25)19-32(28)37/h1-20H.
What are the key properties of 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene?
24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene has a molecular weight of 500.63 g/mol, XLogP of 10.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene is sourced from PubChem (CID 140956620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).