21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C35H21N3S — CID 118634998

IUPAC21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccnc5)c4c4c5ccccc5sc4c32)cc1
InChIInChI=1S/C35H21N3S/c1-2-11-22(12-3-1)37-27-17-7-5-15-25(27)31-30-24-14-4-8-18-28(24)38(23-13-10-20-36-21-23)33(30)32-26-16-6-9-19-29(26)39-35(32)34(31)37/h1-21H
InChIKeyWEZHZNWGGCNNKO-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.64
Rot. Bonds2

About 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634998) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634998
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccnc5)c4c4c5ccccc5sc4c32)cc1
InChIInChI=1S/C35H21N3S/c1-2-11-22(12-3-1)37-27-17-7-5-15-25(27)31-30-24-14-4-8-18-28(24)38(23-13-10-20-36-21-23)33(30)32-26-16-6-9-19-29(26)39-35(32)34(31)37/h1-21H
InChIKeyWEZHZNWGGCNNKO-UHFFFAOYSA-N
XLogP9.64
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

9-pyridin-3-yl-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635075
21-phenyl-9-pyridin-2-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635006
18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634913
9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639291
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635079
9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640039
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
9-pyridin-4-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635279
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
CID 152782904
CID 152782904
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634998) is 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccnc5)c4c4c5ccccc5sc4c32)cc1.
What is the InChIKey of 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is WEZHZNWGGCNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-2-11-22(12-3-1)37-27-17-7-5-15-25(27)31-30-24-14-4-8-18-28(24)38(23-13-10-20-36-21-23)33(30)32-26-16-6-9-19-29(26)39-35(32)34(31)37/h1-21H.
What are the key properties of 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 515.64 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).