19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene

C30H21NS — CID 138501848

IUPAC19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
SMILESc1ccc(S2(c3ccccc3)c3ccccc3-c3cccc4c5ccccc5n2c34)cc1
InChIInChI=1S/C30H21NS/c1-3-12-22(13-4-1)32(23-14-5-2-6-15-23)29-21-10-8-17-25(29)27-19-11-18-26-24-16-7-9-20-28(24)31(32)30(26)27/h1-21H
InChIKeySJBPFTZTZZTSAS-UHFFFAOYSA-N
MW427.57 g/mol
LogP8.52
Rot. Bonds2

About 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene

19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene (PubChem CID 138501848) has the molecular formula C30H21NS and a molecular weight of 427.57 g/mol. Its IUPAC name is 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
PubChem CID138501848
Molecular FormulaC30H21NS
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
SMILESc1ccc(S2(c3ccccc3)c3ccccc3-c3cccc4c5ccccc5n2c34)cc1
InChIInChI=1S/C30H21NS/c1-3-12-22(13-4-1)32(23-14-5-2-6-15-23)29-21-10-8-17-25(29)27-19-11-18-26-24-16-7-9-20-28(24)31(32)30(26)27/h1-21H
InChIKeySJBPFTZTZZTSAS-UHFFFAOYSA-N
XLogP8.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene with MolForge

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Related Compounds

19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277223
10-bromo-19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277224
CID 176917271
CID 176917271
3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 58489546
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
14,14-diphenyl-14λ4-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 134455264
5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
CID 126699843
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 121386013
3-(9-methylcarbazol-1-yl)dibenzothiophene 5,5-dioxide
CID 126632614
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
1-[4,5-bis(9-phenylcarbazol-1-yl)anthracen-9-yl]-9-phenylcarbazole
CID 155335011

Frequently Asked Questions

What is the IUPAC name of 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The IUPAC name of 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene (CID 138501848) is 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene.
What is the SMILES notation for 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The canonical SMILES for 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene is c1ccc(S2(c3ccccc3)c3ccccc3-c3cccc4c5ccccc5n2c34)cc1.
What is the InChIKey of 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The InChIKey is SJBPFTZTZZTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NS/c1-3-12-22(13-4-1)32(23-14-5-2-6-15-23)29-21-10-8-17-25(29)27-19-11-18-26-24-16-7-9-20-28(24)31(32)30(26)27/h1-21H.
What are the key properties of 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene has a molecular weight of 427.57 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene is sourced from PubChem (CID 138501848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).