2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C46H31N3 — CID 164840667

IUPAC2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cccc3c2-c2c(ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c21)-c1cccc2cccc-3c12
InChIInChI=1S/C46H31N3/c1-46(2)38-25-13-24-34-32-22-11-18-28-19-12-23-33(39(28)32)35-26-27-36(42(46)41(35)40(34)38)31-20-9-10-21-37(31)45-48-43(29-14-5-3-6-15-29)47-44(49-45)30-16-7-4-8-17-30/h3-27H,1-2H3
InChIKeyUKUVKTISXYWHRB-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.65
Rot. Bonds4

About 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164840667) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164840667
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cccc3c2-c2c(ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c21)-c1cccc2cccc-3c12
InChIInChI=1S/C46H31N3/c1-46(2)38-25-13-24-34-32-22-11-18-28-19-12-23-33(39(28)32)35-26-27-36(42(46)41(35)40(34)38)31-20-9-10-21-37(31)45-48-43(29-14-5-3-6-15-29)47-44(49-45)30-16-7-4-8-17-30/h3-27H,1-2H3
InChIKeyUKUVKTISXYWHRB-UHFFFAOYSA-N
XLogP11.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-1-yl]-9-phenylcarbazole
CID 167378818
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-ylphenyl)-1,3,5-triazine
CID 153357807
2-(9,9-dimethyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163952995
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
CID 135273811
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-[3-(9,9-dimethyl-4-phenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765149
2-(9,9-dimethyl-7-pyren-1-ylfluoren-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 166751802
2,4-bis(9,9-dimethylfluoren-4-yl)-6-(4-methylphenyl)-1,3,5-triazine
CID 126543875
2-[4-(3-fluoranthen-8-ylnaphthalen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168756386
2-[5-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[8-(9,9-dimethylfluoren-1-yl)-9,9-dimethylfluoren-2-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 160631923
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 153302614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164840667) is 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cccc3c2-c2c(ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c21)-c1cccc2cccc-3c12.
What is the InChIKey of 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UKUVKTISXYWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)38-25-13-24-34-32-22-11-18-28-19-12-23-33(39(28)32)35-26-27-36(42(46)41(35)40(34)38)31-20-9-10-21-37(31)45-48-43(29-14-5-3-6-15-29)47-44(49-45)30-16-7-4-8-17-30/h3-27H,1-2H3.
What are the key properties of 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 625.78 g/mol, XLogP of 11.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(23,23-dimethyl-5-hexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164840667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).