18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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

C44H26N6O — CID 118634547

IUPAC18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C44H26N6O/c1-3-14-27(15-4-1)42-46-43(28-16-13-25-45-26-28)48-44(47-42)50-34-23-11-7-19-30(34)36-37-32-21-9-12-24-35(32)51-41(37)40-38(39(36)50)31-20-8-10-22-33(31)49(40)29-17-5-2-6-18-29/h1-26H
InChIKeyQXHXGPNARSYWIC-UHFFFAOYSA-N
MW654.73 g/mol
LogP10.69
Rot. Bonds4

About 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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

18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 (PubChem CID 118634547) has the molecular formula C44H26N6O and a molecular weight of 654.73 g/mol. Its IUPAC name is 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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.

Molecular Properties

Compound Name18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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
PubChem CID118634547
Molecular FormulaC44H26N6O
Molecular Weight654.73 g/mol
Exact Mass654.22
IUPAC Name18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C44H26N6O/c1-3-14-27(15-4-1)42-46-43(28-16-13-25-45-26-28)48-44(47-42)50-34-23-11-7-19-30(34)36-37-32-21-9-12-24-35(32)51-41(37)40-38(39(36)50)31-20-8-10-22-33(31)49(40)29-17-5-2-6-18-29/h1-26H
InChIKeyQXHXGPNARSYWIC-UHFFFAOYSA-N
XLogP10.69
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-oxa-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 118634436
9-(2,6-diphenylpyrimidin-4-yl)-18-oxa-21-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;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-21-oxa-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;9-pyridin-3-yl-18-oxa-21-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 159643629
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-dioxa-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 118634797
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-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 118635349
18-phenyl-9-pyridin-4-yl-21-oxa-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 118634621
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-(4,6-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
18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-21-oxa-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 154993661
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-phenyl-21-oxa-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 154993650
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-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-dodecaen-9-yl)benzonitrile
CID 154993436
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-21-oxa-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 118635347
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-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 118634640

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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?
The IUPAC name of 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 118634547) is 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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.
What is the SMILES notation for 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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?
The canonical SMILES for 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 is c1ccc(-c2nc(-c3cccnc3)nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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?
The InChIKey is QXHXGPNARSYWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6O/c1-3-14-27(15-4-1)42-46-43(28-16-13-25-45-26-28)48-44(47-42)50-34-23-11-7-19-30(34)36-37-32-21-9-12-24-35(32)51-41(37)40-38(39(36)50)31-20-8-10-22-33(31)49(40)29-17-5-2-6-18-29/h1-26H.
What are the key properties of 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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?
18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 has a molecular weight of 654.73 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-21-oxa-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 is sourced from PubChem (CID 118634547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).