2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole

C51H35N5 — CID 70830045

IUPAC2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1cc(-c1nc3ccccc3n1-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H35N5/c1-51(2)41-30-39(49-54-47(32-18-6-3-7-19-32)53-48(55-49)33-20-8-4-9-21-33)35-24-12-14-26-37(35)45(41)46-38-27-15-13-25-36(38)40(31-42(46)51)50-52-43-28-16-17-29-44(43)56(50)34-22-10-5-11-23-34/h3-31H,1-2H3
InChIKeyHSKXPGLDDVGZIK-UHFFFAOYSA-N
MW717.88 g/mol
LogP12.49
Rot. Bonds5

About 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole

2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole (PubChem CID 70830045) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole
PubChem CID70830045
Molecular FormulaC51H35N5
Molecular Weight717.88 g/mol
Exact Mass717.29
IUPAC Name2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1cc(-c1nc3ccccc3n1-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H35N5/c1-51(2)41-30-39(49-54-47(32-18-6-3-7-19-32)53-48(55-49)33-20-8-4-9-21-33)35-24-12-14-26-37(35)45(41)46-38-27-15-13-25-36(38)40(31-42(46)51)50-52-43-28-16-17-29-44(43)56(50)34-22-10-5-11-23-34/h3-31H,1-2H3
InChIKeyHSKXPGLDDVGZIK-UHFFFAOYSA-N
XLogP12.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole with MolForge

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Related Compounds

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole
CID 129099562
2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411779
1-[4-(7,7-dimethyl-9-naphthalen-2-ylbenzo[c]fluoren-5-yl)phenyl]-2-phenylbenzimidazole
CID 143828997
2-[4-[10,10-dimethyl-14-[4-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411901
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 143828986
2-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195603
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195314
1-phenyl-2-[12,12,22,22-tetramethyl-16-(1-phenylbenzimidazol-2-yl)-7-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaenyl]benzimidazole
CID 143616453
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole
CID 118472824
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 58411752
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-1-phenylbenzimidazole
CID 146513867

Frequently Asked Questions

What is the IUPAC name of 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole (CID 70830045) is 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1cc(-c1nc3ccccc3n1-c1ccccc1)c1ccccc21.
What is the InChIKey of 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole?
The InChIKey is HSKXPGLDDVGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N5/c1-51(2)41-30-39(49-54-47(32-18-6-3-7-19-32)53-48(55-49)33-20-8-4-9-21-33)35-24-12-14-26-37(35)45(41)46-38-27-15-13-25-36(38)40(31-42(46)51)50-52-43-28-16-17-29-44(43)56(50)34-22-10-5-11-23-34/h3-31H,1-2H3.
What are the key properties of 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole?
2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole has a molecular weight of 717.88 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 70830045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).