27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C43H25N7S — CID 138639338

IUPAC27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5sc6ncncc6c5c43)n2)cc1
InChIInChI=1S/C43H25N7S/c1-4-14-26(15-5-1)40-46-41(27-16-6-2-7-17-27)48-43(47-40)50-33-23-13-10-20-29(33)34-37-35(39-36(38(34)50)31-24-44-25-45-42(31)51-39)30-21-11-12-22-32(30)49(37)28-18-8-3-9-19-28/h1-25H
InChIKeyCSIBSWIYIDTPCP-UHFFFAOYSA-N
MW671.79 g/mol
LogP10.56
Rot. Bonds4

About 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 138639338) has the molecular formula C43H25N7S and a molecular weight of 671.79 g/mol. Its IUPAC name is 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID138639338
Molecular FormulaC43H25N7S
Molecular Weight671.79 g/mol
Exact Mass671.19
IUPAC Name27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5sc6ncncc6c5c43)n2)cc1
InChIInChI=1S/C43H25N7S/c1-4-14-26(15-5-1)40-46-41(27-16-6-2-7-17-27)48-43(47-40)50-33-23-13-10-20-29(33)34-37-35(39-36(38(34)50)31-24-44-25-45-42(31)51-39)30-21-11-12-22-32(30)49(37)28-18-8-3-9-19-28/h1-25H
InChIKeyCSIBSWIYIDTPCP-UHFFFAOYSA-N
XLogP10.56
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 138639810
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-dithia-5,7,18-triazaheptacyclo[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 138639846
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333
27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138639448
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 58142309
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[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 138639265
9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227811
9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640633
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-thia-9,18,24,26-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 138640746
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 160632036
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 163546560

Frequently Asked Questions

What is the IUPAC name of 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 138639338) is 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccccc5)c5sc6ncncc6c5c43)n2)cc1.
What is the InChIKey of 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is CSIBSWIYIDTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N7S/c1-4-14-26(15-5-1)40-46-41(27-16-6-2-7-17-27)48-43(47-40)50-33-23-13-10-20-29(33)34-37-35(39-36(38(34)50)31-24-44-25-45-42(31)51-39)30-21-11-12-22-32(30)49(37)28-18-8-3-9-19-28/h1-25H.
What are the key properties of 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 671.79 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 138639338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).