2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol

C52H33N7O — CID 121420257

IUPAC2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
SMILESOc1cccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1-c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C52H33N7O/c60-47-28-14-27-46(48(47)35-19-13-20-37(31-35)57-44-25-11-12-26-45(44)59-43-24-10-8-22-40(43)53-52(57)59)58-41-23-9-7-21-38(41)39-32-36(29-30-42(39)58)51-55-49(33-15-3-1-4-16-33)54-50(56-51)34-17-5-2-6-18-34/h1-32,60H
InChIKeyMFQAYFWYYDNQES-UHFFFAOYSA-N
MW771.88 g/mol
LogP12.09
Rot. Bonds6

About 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol

2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol (PubChem CID 121420257) has the molecular formula C52H33N7O and a molecular weight of 771.88 g/mol. Its IUPAC name is 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol.

Molecular Properties

Compound Name2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
PubChem CID121420257
Molecular FormulaC52H33N7O
Molecular Weight771.88 g/mol
Exact Mass771.27
IUPAC Name2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
SMILESOc1cccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1-c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C52H33N7O/c60-47-28-14-27-46(48(47)35-19-13-20-37(31-35)57-44-25-11-12-26-45(44)59-43-24-10-8-22-40(43)53-52(57)59)58-41-23-9-7-21-38(41)39-32-36(29-30-42(39)58)51-55-49(33-15-3-1-4-16-33)54-50(56-51)34-17-5-2-6-18-34/h1-32,60H
InChIKeyMFQAYFWYYDNQES-UHFFFAOYSA-N
XLogP12.09
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 129200603
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-7-phenylbenzimidazolo[1,2-a]quinazolin-5-one
CID 171448152
5-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenylcarbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169077515
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-phenyl-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 174243912
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]quinazolin-5-one
CID 163720312
5-[9-[4-carbazol-9-yl-6-(2-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 146626433
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinazolin-5-one
CID 171448039
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
[9-[2-(3-carbazol-9-ylphenyl)-6-[2-[[3-[9-[2-(3-carbazol-9-ylphenyl)-6-(2-triphenylsilylbenzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]carbazol-3-yl]phenyl]-diphenylsilyl]benzimidazolo[1,2-a]benzimidazol-6-yl]pyrimidin-4-yl]carbazol-3-yl]-triphenylsilane
CID 174093191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol?
The IUPAC name of 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol (CID 121420257) is 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol.
What is the SMILES notation for 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol?
The canonical SMILES for 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol is Oc1cccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1-c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol?
The InChIKey is MFQAYFWYYDNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N7O/c60-47-28-14-27-46(48(47)35-19-13-20-37(31-35)57-44-25-11-12-26-45(44)59-43-24-10-8-22-40(43)53-52(57)59)58-41-23-9-7-21-38(41)39-32-36(29-30-42(39)58)51-55-49(33-15-3-1-4-16-33)54-50(56-51)34-17-5-2-6-18-34/h1-32,60H.
What are the key properties of 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol?
2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol has a molecular weight of 771.88 g/mol, XLogP of 12.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol is sourced from PubChem (CID 121420257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).