8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

C27H16N2S — CID 145353987

IUPAC8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
SMILESc1ccc(N2c3ncccc3-c3cc4sc5ccccc5c4c4cccc2c34)cc1
InChIInChI=1S/C27H16N2S/c1-2-8-17(9-3-1)29-22-13-6-11-20-25(22)21(18-12-7-15-28-27(18)29)16-24-26(20)19-10-4-5-14-23(19)30-24/h1-16H
InChIKeyRQYLJWNHFLKMQC-UHFFFAOYSA-N
MW400.51 g/mol
LogP8.05
Rot. Bonds1

About 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (PubChem CID 145353987) has the molecular formula C27H16N2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

Molecular Properties

Compound Name8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
PubChem CID145353987
Molecular FormulaC27H16N2S
Molecular Weight400.51 g/mol
Exact Mass400.10
IUPAC Name8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
SMILESc1ccc(N2c3ncccc3-c3cc4sc5ccccc5c4c4cccc2c34)cc1
InChIInChI=1S/C27H16N2S/c1-2-8-17(9-3-1)29-22-13-6-11-20-25(22)21(18-12-7-15-28-27(18)29)16-24-26(20)19-10-4-5-14-23(19)30-24/h1-16H
InChIKeyRQYLJWNHFLKMQC-UHFFFAOYSA-N
XLogP8.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene with MolForge

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Related Compounds

8-(3-carbazol-9-ylphenyl)-15-phenyl-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 126682860
8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 145354262
8-naphthalen-2-yl-16-thia-8-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 145313366
5-[9,10-di(dibenzothiophen-1-yl)-6-(10-methylphenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 59219918
12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170183699
5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine
CID 155631136
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195
14-chloro-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 129092357
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 139310201
5-[2-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)phenyl]pyrido[3,2-b]indole
CID 176634776
10,10'-bis(4-dibenzothiophen-1-ylphenyl)-2-phenyl-9,9'-spirobi[acridine]
CID 118465174

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The IUPAC name of 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (CID 145353987) is 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.
What is the SMILES notation for 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The canonical SMILES for 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is c1ccc(N2c3ncccc3-c3cc4sc5ccccc5c4c4cccc2c34)cc1.
What is the InChIKey of 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The InChIKey is RQYLJWNHFLKMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2S/c1-2-8-17(9-3-1)29-22-13-6-11-20-25(22)21(18-12-7-15-28-27(18)29)16-24-26(20)19-10-4-5-14-23(19)30-24/h1-16H.
What are the key properties of 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene has a molecular weight of 400.51 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-21-thia-6,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is sourced from PubChem (CID 145353987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).