27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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

C46H28N4OS — CID 121262310

IUPAC27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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
SMILESCc1ccccc1-c1nc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5c5oc6ccccc6c5c43)c2)n1
InChIInChI=1S/C46H28N4OS/c1-27-14-5-6-19-31(27)46-48-44(28-15-3-2-4-16-28)47-45(49-46)29-17-13-18-30(26-29)50-35-23-10-7-20-32(35)39-41(50)38-33-21-8-11-24-36(33)51-42(38)40-34-22-9-12-25-37(34)52-43(39)40/h2-26H,1H3
InChIKeyWMHLWLREGCXAOV-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.55
Rot. Bonds4

About 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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

27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 (PubChem CID 121262310) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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.

Molecular Properties

Compound Name27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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
PubChem CID121262310
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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
SMILESCc1ccccc1-c1nc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5c5oc6ccccc6c5c43)c2)n1
InChIInChI=1S/C46H28N4OS/c1-27-14-5-6-19-31(27)46-48-44(28-15-3-2-4-16-28)47-45(49-46)29-17-13-18-30(26-29)50-35-23-10-7-20-32(35)39-41(50)38-33-21-8-11-24-36(33)51-42(38)40-34-22-9-12-25-37(34)52-43(39)40/h2-26H,1H3
InChIKeyWMHLWLREGCXAOV-UHFFFAOYSA-N
XLogP12.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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?
The IUPAC name of 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 121262310) is 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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.
What is the SMILES notation for 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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?
The canonical SMILES for 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 is Cc1ccccc1-c1nc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5c5oc6ccccc6c5c43)c2)n1.
What is the InChIKey of 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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?
The InChIKey is WMHLWLREGCXAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-27-14-5-6-19-31(27)46-48-44(28-15-3-2-4-16-28)47-45(49-46)29-17-13-18-30(26-29)50-35-23-10-7-20-32(35)39-41(50)38-33-21-8-11-24-36(33)51-42(38)40-34-22-9-12-25-37(34)52-43(39)40/h2-26H,1H3.
What are the key properties of 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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?
27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 has a molecular weight of 684.82 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[3-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-oxa-18-thia-27-azaheptacyclo[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 is sourced from PubChem (CID 121262310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).