9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

C78H47N13 — CID 152623985

IUPAC9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5n4-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C78H47N13/c1-4-20-48(21-5-1)75-84-76(49-22-6-2-7-23-49)86-77(85-75)69-70(78-83-59-30-14-19-35-64(59)87(78)50-24-8-3-9-25-50)72(89-61-32-16-11-27-52(61)56-37-41-80-45-66(56)89)74(91-63-34-18-13-29-54(63)58-39-43-82-47-68(58)91)73(90-62-33-17-12-28-53(62)57-38-42-81-46-67(57)90)71(69)88-60-31-15-10-26-51(60)55-36-40-79-44-65(55)88/h1-47H
InChIKeyZCCPJJIRGBYBDI-UHFFFAOYSA-N
MW1166.33 g/mol
LogP17.85
Rot. Bonds9

About 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (PubChem CID 152623985) has the molecular formula C78H47N13 and a molecular weight of 1166.33 g/mol. Its IUPAC name is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
PubChem CID152623985
Molecular FormulaC78H47N13
Molecular Weight1166.33 g/mol
Exact Mass1165.41
IUPAC Name9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5n4-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C78H47N13/c1-4-20-48(21-5-1)75-84-76(49-22-6-2-7-23-49)86-77(85-75)69-70(78-83-59-30-14-19-35-64(59)87(78)50-24-8-3-9-25-50)72(89-61-32-16-11-27-52(61)56-37-41-80-45-66(56)89)74(91-63-34-18-13-29-54(63)58-39-43-82-47-68(58)91)73(90-62-33-17-12-28-53(62)57-38-42-81-46-67(57)90)71(69)88-60-31-15-10-26-51(60)55-36-40-79-44-65(55)88/h1-47H
InChIKeyZCCPJJIRGBYBDI-UHFFFAOYSA-N
XLogP17.85
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.33
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole with MolForge

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Related Compounds

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-yl-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
CID 151746168
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,6,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 139524740
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
5,10-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[g]isoquinoline
CID 59182934
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 155138272
2-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155179347
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155173902
9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole
CID 139554443
1-phenyl-2-pyridin-3-ylbenzimidazole
CID 24821366
1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581
2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
CID 155185764

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (CID 152623985) is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5n4-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1.
What is the InChIKey of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The InChIKey is ZCCPJJIRGBYBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47N13/c1-4-20-48(21-5-1)75-84-76(49-22-6-2-7-23-49)86-77(85-75)69-70(78-83-59-30-14-19-35-64(59)87(78)50-24-8-3-9-25-50)72(89-61-32-16-11-27-52(61)56-37-41-80-45-66(56)89)74(91-63-34-18-13-29-54(63)58-39-43-82-47-68(58)91)73(90-62-33-17-12-28-53(62)57-38-42-81-46-67(57)90)71(69)88-60-31-15-10-26-51(60)55-36-40-79-44-65(55)88/h1-47H.
What are the key properties of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole has a molecular weight of 1166.33 g/mol, XLogP of 17.85, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(1-phenylbenzimidazol-2-yl)-4,5,6-tris(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 152623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).