20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

C46H31BrN4 — CID 139365840

IUPAC20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1cc(Br)ccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H31BrN4/c1-46(2)38-22-20-28-12-9-10-19-34(28)42(38)37-26-36-35-25-32(47)21-23-40(35)51(41(36)27-39(37)46)33-18-11-17-31(24-33)45-49-43(29-13-5-3-6-14-29)48-44(50-45)30-15-7-4-8-16-30/h3-27H,1-2H3
InChIKeyUCQREAJLVNOGBE-UHFFFAOYSA-N
MW719.69 g/mol
LogP12.19
Rot. Bonds4

About 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (PubChem CID 139365840) has the molecular formula C46H31BrN4 and a molecular weight of 719.69 g/mol. Its IUPAC name is 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.

Molecular Properties

Compound Name20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
PubChem CID139365840
Molecular FormulaC46H31BrN4
Molecular Weight719.69 g/mol
Exact Mass718.17
IUPAC Name20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1cc(Br)ccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H31BrN4/c1-46(2)38-22-20-28-12-9-10-19-34(28)42(38)37-26-36-35-25-32(47)21-23-40(35)51(41(36)27-39(37)46)33-18-11-17-31(24-33)45-49-43(29-13-5-3-6-14-29)48-44(50-45)30-15-7-4-8-16-30/h3-27H,1-2H3
InChIKeyUCQREAJLVNOGBE-UHFFFAOYSA-N
XLogP12.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene with MolForge

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Related Compounds

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-6-phenyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 139365739
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 142571634
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23,25,27,29-pentadecaene
CID 122470346
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 90276293
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-4,6-diphenyl-1,3,5-triazine
CID 130355546
5-[3-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014140
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163649117
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159306197
11,11-dimethyl-5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[1,2-b]carbazole
CID 164803024
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene
CID 163452696
2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871

Frequently Asked Questions

What is the IUPAC name of 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The IUPAC name of 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (CID 139365840) is 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.
What is the SMILES notation for 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The canonical SMILES for 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1cc(Br)ccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The InChIKey is UCQREAJLVNOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BrN4/c1-46(2)38-22-20-28-12-9-10-19-34(28)42(38)37-26-36-35-25-32(47)21-23-40(35)51(41(36)27-39(37)46)33-18-11-17-31(24-33)45-49-43(29-13-5-3-6-14-29)48-44(50-45)30-15-7-4-8-16-30/h3-27H,1-2H3.
What are the key properties of 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene has a molecular weight of 719.69 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 139365840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).