16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene

C42H25NS — CID 139436553

IUPAC16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)n3c4cc5c(cc4c4c6ccccc6c6ccccc6c4c23)sc2ccccc25)cc1
InChIInChI=1S/C42H25NS/c1-3-13-26(14-4-1)33-23-36(27-15-5-2-6-16-27)43-37-24-34-30-19-11-12-22-38(30)44-39(34)25-35(37)40-31-20-9-7-17-28(31)29-18-8-10-21-32(29)41(40)42(33)43/h1-25H
InChIKeyKFEJQUPTHBXNEI-UHFFFAOYSA-N
MW575.74 g/mol
LogP12.25
Rot. Bonds2

About 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene

16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene (PubChem CID 139436553) has the molecular formula C42H25NS and a molecular weight of 575.74 g/mol. Its IUPAC name is 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene
PubChem CID139436553
Molecular FormulaC42H25NS
Molecular Weight575.74 g/mol
Exact Mass575.17
IUPAC Name16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)n3c4cc5c(cc4c4c6ccccc6c6ccccc6c4c23)sc2ccccc25)cc1
InChIInChI=1S/C42H25NS/c1-3-13-26(14-4-1)33-23-36(27-15-5-2-6-16-27)43-37-24-34-30-19-11-12-22-38(30)44-39(34)25-35(37)40-31-20-9-7-17-28(31)29-18-8-10-21-32(29)41(40)42(33)43/h1-25H
InChIKeyKFEJQUPTHBXNEI-UHFFFAOYSA-N
XLogP12.25
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene with MolForge

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Related Compounds

11-methyl-7-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 169027727
22,23,24-triisocyano-16,18-diphenyl-19-azahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20(25),21,23-dodecaene
CID 140956089
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
7-methyl-11-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 169028017
22,44-bis(2-phenylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289601
14-phenyl-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123937944
13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
CID 158467656
23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
CID 121474760
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile
CID 139436424
4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 135277463

Frequently Asked Questions

What is the IUPAC name of 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene (CID 139436553) is 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene is c1ccc(-c2cc(-c3ccccc3)n3c4cc5c(cc4c4c6ccccc6c6ccccc6c4c23)sc2ccccc25)cc1.
What is the InChIKey of 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene?
The InChIKey is KFEJQUPTHBXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS/c1-3-13-26(14-4-1)33-23-36(27-15-5-2-6-16-27)43-37-24-34-30-19-11-12-22-38(30)44-39(34)25-35(37)40-31-20-9-7-17-28(31)29-18-8-10-21-32(29)41(40)42(33)43/h1-25H.
What are the key properties of 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene?
16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene has a molecular weight of 575.74 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-diphenyl-5-thia-15-azaoctacyclo[18.12.0.02,14.04,12.06,11.015,19.021,26.027,32]dotriaconta-1(20),2(14),3,6,8,10,12,16,18,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 139436553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).