3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene

C40H28N6 — CID 139524892

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene
SMILESCC1(C)c2ccnnc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c21
InChIInChI=1S/C40H28N6/c1-40(2)32-22-23-41-45-35(32)31-21-20-30-29-18-9-10-19-33(29)46(36(30)34(31)40)28-17-11-16-27(24-28)39-43-37(25-12-5-3-6-13-25)42-38(44-39)26-14-7-4-8-15-26/h3-24H,1-2H3
InChIKeyPAVMTSWOWCQLQQ-UHFFFAOYSA-N
MW592.71 g/mol
LogP9.07
Rot. Bonds4

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene (PubChem CID 139524892) has the molecular formula C40H28N6 and a molecular weight of 592.71 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene
PubChem CID139524892
Molecular FormulaC40H28N6
Molecular Weight592.71 g/mol
Exact Mass592.24
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene
SMILESCC1(C)c2ccnnc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c21
InChIInChI=1S/C40H28N6/c1-40(2)32-22-23-41-45-35(32)31-21-20-30-29-18-9-10-19-33(29)46(36(30)34(31)40)28-17-11-16-27(24-28)39-43-37(25-12-5-3-6-13-25)42-38(44-39)26-14-7-4-8-15-26/h3-24H,1-2H3
InChIKeyPAVMTSWOWCQLQQ-UHFFFAOYSA-N
XLogP9.07
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene with MolForge

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Related Compounds

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14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139525017
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole
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12,12,13,13-tetramethyl-11-[3-[4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-a]carbazole
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11-(9,9-dimethylfluoren-2-yl)-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385363
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
11-[3-[2,6-bis[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[2,4-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-6-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[4,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
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12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
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12-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[3-(2-phenylphenyl)phenyl]indolo[2,3-a]carbazole
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene (CID 139524892) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene is CC1(C)c2ccnnc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c21.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene?
The InChIKey is PAVMTSWOWCQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6/c1-40(2)32-22-23-41-45-35(32)31-21-20-30-29-18-9-10-19-33(29)46(36(30)34(31)40)28-17-11-16-27(24-28)39-43-37(25-12-5-3-6-13-25)42-38(44-39)26-14-7-4-8-15-26/h3-24H,1-2H3.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene has a molecular weight of 592.71 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-3,15,16-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene is sourced from PubChem (CID 139524892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).