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

C48H33N5 — CID 118635822

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H33N5/c1-48(2)36-27-15-12-24-33(36)39-40-34-25-13-17-29-38(34)53(47-50-45(30-18-6-3-7-19-30)49-46(51-47)31-20-8-4-9-21-31)43(40)41-35-26-14-16-28-37(35)52(44(41)42(39)48)32-22-10-5-11-23-32/h3-29H,1-2H3
InChIKeyWDLYOIFXLHTBJP-UHFFFAOYSA-N
MW679.83 g/mol
LogP11.71
Rot. Bonds4

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 118635822) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 CID118635822
Molecular FormulaC48H33N5
Molecular Weight679.83 g/mol
Exact Mass679.27
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H33N5/c1-48(2)36-27-15-12-24-33(36)39-40-34-25-13-17-29-38(34)53(47-50-45(30-18-6-3-7-19-30)49-46(51-47)31-20-8-4-9-21-31)43(40)41-35-26-14-16-28-37(35)52(44(41)42(39)48)32-22-10-5-11-23-32/h3-29H,1-2H3
InChIKeyWDLYOIFXLHTBJP-UHFFFAOYSA-N
XLogP11.71
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-phenyl-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 118635809
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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 118635840
24,24-dimethyl-3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-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 154593145
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-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 118635681
21,21-dimethyl-9-phenyl-18-pyridin-3-yl-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 118635849
9,9-dimethyl-21-phenyl-18-(4-phenylquinazolin-2-yl)-18,21-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 118635792
4-[4-[4-(18,18-dimethyl-21-phenyl-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-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 118635695
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
24,24-dimethyl-3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-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 146741205
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-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 118635765
9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-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 118635824
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-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 118488652

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 118635822) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 WDLYOIFXLHTBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-48(2)36-27-15-12-24-33(36)39-40-34-25-13-17-29-38(34)53(47-50-45(30-18-6-3-7-19-30)49-46(51-47)31-20-8-4-9-21-31)43(40)41-35-26-14-16-28-37(35)52(44(41)42(39)48)32-22-10-5-11-23-32/h3-29H,1-2H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 679.83 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-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 118635822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).