16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene

C46H33N5 — CID 163630386

IUPAC16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)-c1cccc2cccc(c12)N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H33N5/c1-46(2)36-25-12-13-26-38(36)50(33-22-10-5-11-23-33)41-29-40-35(28-37(41)46)34-24-14-20-30-21-15-27-39(42(30)34)51(40)45-48-43(31-16-6-3-7-17-31)47-44(49-45)32-18-8-4-9-19-32/h3-29H,1-2H3
InChIKeyHVOBYQIXPIOEAV-UHFFFAOYSA-N
MW655.81 g/mol
LogP11.92
Rot. Bonds4

About 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene (PubChem CID 163630386) has the molecular formula C46H33N5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene.

Molecular Properties

Compound Name16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
PubChem CID163630386
Molecular FormulaC46H33N5
Molecular Weight655.81 g/mol
Exact Mass655.27
IUPAC Name16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)-c1cccc2cccc(c12)N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H33N5/c1-46(2)36-25-12-13-26-38(36)50(33-22-10-5-11-23-33)41-29-40-35(28-37(41)46)34-24-14-20-30-21-15-27-39(42(30)34)51(40)45-48-43(31-16-6-3-7-17-31)47-44(49-45)32-18-8-4-9-19-32/h3-29H,1-2H3
InChIKeyHVOBYQIXPIOEAV-UHFFFAOYSA-N
XLogP11.92
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?
The IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene (CID 163630386) is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene.
What is the SMILES notation for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?
The canonical SMILES for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)-c1cccc2cccc(c12)N3c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?
The InChIKey is HVOBYQIXPIOEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5/c1-46(2)36-25-12-13-26-38(36)50(33-22-10-5-11-23-33)41-29-40-35(28-37(41)46)34-24-14-20-30-21-15-27-39(42(30)34)51(40)45-48-43(31-16-6-3-7-17-31)47-44(49-45)32-18-8-4-9-19-32/h3-29H,1-2H3.
What are the key properties of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene has a molecular weight of 655.81 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-12-phenyl-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene is sourced from PubChem (CID 163630386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).