11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine

C68H43N13 — CID 20606872

IUPAC11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2c(-c3nc4cccnc4n3-c3ccccc3)cc(-c3nc4cccnc4n3-c3ccccc3)cc2N(c2ccccc2)c2cc(-c3nc4cccnc4n3-c3ccccc3)c(-c3nc4cccnc4n3-c3ccccc3)cc21
InChIInChI=1S/C68H43N13/c1-6-20-46(21-7-1)77-59-43-54(64-76-58-33-19-39-72-68(58)81(64)50-28-14-5-15-29-50)53(63-75-57-32-18-38-71-67(57)80(63)49-26-12-4-13-27-49)40-44(59)34-35-51-52(62-74-56-31-17-37-70-66(56)79(62)48-24-10-3-11-25-48)41-45(42-60(51)77)61-73-55-30-16-36-69-65(55)78(61)47-22-8-2-9-23-47/h1-43H
InChIKeyLVTYJFZCMCRCBM-UHFFFAOYSA-N
MW1042.18 g/mol
LogP15.24
Rot. Bonds9

About 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine

11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine (PubChem CID 20606872) has the molecular formula C68H43N13 and a molecular weight of 1042.18 g/mol. Its IUPAC name is 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine
PubChem CID20606872
Molecular FormulaC68H43N13
Molecular Weight1042.18 g/mol
Exact Mass1041.38
IUPAC Name11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2c(-c3nc4cccnc4n3-c3ccccc3)cc(-c3nc4cccnc4n3-c3ccccc3)cc2N(c2ccccc2)c2cc(-c3nc4cccnc4n3-c3ccccc3)c(-c3nc4cccnc4n3-c3ccccc3)cc21
InChIInChI=1S/C68H43N13/c1-6-20-46(21-7-1)77-59-43-54(64-76-58-33-19-39-72-68(58)81(64)50-28-14-5-15-29-50)53(63-75-57-32-18-38-71-67(57)80(63)49-26-12-4-13-27-49)40-44(59)34-35-51-52(62-74-56-31-17-37-70-66(56)79(62)48-24-10-3-11-25-48)41-45(42-60(51)77)61-73-55-30-16-36-69-65(55)78(61)47-22-8-2-9-23-47/h1-43H
InChIKeyLVTYJFZCMCRCBM-UHFFFAOYSA-N
XLogP15.24
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.18
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-benzoimidazole
CID 10052528
7-Methyl-6-[1-(5-pyridin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 141370316
5-Methyl-6-[1-(5-pyridin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 141370343
4,7-Bis[4-(4-methylpiperazin-1-yl)phenyl]pyrazino[1,2-a]benzimidazole
CID 76332387
7-Methyl-6-[1-(5-quinolin-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 86566631
4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole
CID 127053316
5-Methyl-6-[1-(5-quinolin-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 155550628
1-[[4-[2-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 44563174
3-(1-Methylindol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazine
CID 155559952
8-(3-Benzylbenzimidazol-5-yl)-6-(1-cyclohexylbenzimidazol-5-yl)imidazo[1,2-a]pyrazine
CID 155809517
2,5,8-Triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 25149045
3,3'-Di(9H-pyrido(2,3-b)-indol-9-yl)biphenyl
CID 102107926

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine?
The IUPAC name of 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine (CID 20606872) is 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine?
The canonical SMILES for 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine is C1=Cc2c(-c3nc4cccnc4n3-c3ccccc3)cc(-c3nc4cccnc4n3-c3ccccc3)cc2N(c2ccccc2)c2cc(-c3nc4cccnc4n3-c3ccccc3)c(-c3nc4cccnc4n3-c3ccccc3)cc21.
What is the InChIKey of 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine?
The InChIKey is LVTYJFZCMCRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N13/c1-6-20-46(21-7-1)77-59-43-54(64-76-58-33-19-39-72-68(58)81(64)50-28-14-5-15-29-50)53(63-75-57-32-18-38-71-67(57)80(63)49-26-12-4-13-27-49)40-44(59)34-35-51-52(62-74-56-31-17-37-70-66(56)79(62)48-24-10-3-11-25-48)41-45(42-60(51)77)61-73-55-30-16-36-69-65(55)78(61)47-22-8-2-9-23-47/h1-43H.
What are the key properties of 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine?
11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine has a molecular weight of 1042.18 g/mol, XLogP of 15.24, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-2,3,7,9-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 20606872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).