11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione

C43H27N3S — CID 168933489

IUPAC11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione
SMILESS=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C43H27N3S/c47-43-37-26-40-34(31-20-10-12-22-38(31)44(40)28-14-4-1-5-15-28)24-33(37)36-25-35-32-21-11-13-23-39(32)45(29-16-6-2-7-17-29)41(35)27-42(36)46(43)30-18-8-3-9-19-30/h1-27H
InChIKeyXXSWIKTZAWAKIX-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.71
Rot. Bonds3

About 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione

11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione (PubChem CID 168933489) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione.

Molecular Properties

Compound Name11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione
PubChem CID168933489
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione
SMILESS=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C43H27N3S/c47-43-37-26-40-34(31-20-10-12-22-38(31)44(40)28-14-4-1-5-15-28)24-33(37)36-25-35-32-21-11-13-23-39(32)45(29-16-6-2-7-17-29)41(35)27-42(36)46(43)30-18-8-3-9-19-30/h1-27H
InChIKeyXXSWIKTZAWAKIX-UHFFFAOYSA-N
XLogP11.71
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione with MolForge

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Related Compounds

11,16,26-triphenyl-11,16,26-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1(17),2(14),3,5,7,9,12,18,20,22,24,27-dodecaene-15-thione
CID 168933359
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
5,11-diphenyl-2-triphenylen-2-ylindolo[3,2-b]carbazole
CID 90441162
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
CID 140956768
15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933457
11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 118186719
7-ethyl-5-phenylindolo[2,3-b]carbazole
CID 139441502
6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 162500970
2-methyl-7-(4-methylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 71140488

Frequently Asked Questions

What is the IUPAC name of 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione?
The IUPAC name of 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione (CID 168933489) is 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione.
What is the SMILES notation for 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione?
The canonical SMILES for 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione is S=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione?
The InChIKey is XXSWIKTZAWAKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c47-43-37-26-40-34(31-20-10-12-22-38(31)44(40)28-14-4-1-5-15-28)24-33(37)36-25-35-32-21-11-13-23-39(32)45(29-16-6-2-7-17-29)41(35)27-42(36)46(43)30-18-8-3-9-19-30/h1-27H.
What are the key properties of 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione?
11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione has a molecular weight of 617.78 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione is sourced from PubChem (CID 168933489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).