2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole

C100H68N2 — CID 58886989

IUPAC2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-c4ccccc4)n(-c4ccc(-c5ccc(-n6c(-c7ccccc7)c7c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c7c6-c6ccccc6)cc5)cc4)c(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C100H68N2/c1-13-37-71(38-14-1)85-86(72-39-15-2-16-40-72)90(76-47-23-6-24-48-76)94-93(89(85)75-45-21-5-22-46-75)97(79-53-29-9-30-54-79)101(98(94)80-55-31-10-32-56-80)83-65-61-69(62-66-83)70-63-67-84(68-64-70)102-99(81-57-33-11-34-58-81)95-91(77-49-25-7-26-50-77)87(73-41-17-3-18-42-73)88(74-43-19-4-20-44-74)92(78-51-27-8-28-52-78)96(95)100(102)82-59-35-12-36-60-82/h1-68H
InChIKeyKZLCTHQMWJDHRZ-UHFFFAOYSA-N
MW1297.66 g/mol
LogP27.25
Rot. Bonds15

About 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole

2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole (PubChem CID 58886989) has the molecular formula C100H68N2 and a molecular weight of 1297.66 g/mol. Its IUPAC name is 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole.

Molecular Properties

Compound Name2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole
PubChem CID58886989
Molecular FormulaC100H68N2
Molecular Weight1297.66 g/mol
Exact Mass1296.54
IUPAC Name2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-c4ccccc4)n(-c4ccc(-c5ccc(-n6c(-c7ccccc7)c7c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c7c6-c6ccccc6)cc5)cc4)c(-c4ccccc4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C100H68N2/c1-13-37-71(38-14-1)85-86(72-39-15-2-16-40-72)90(76-47-23-6-24-48-76)94-93(89(85)75-45-21-5-22-46-75)97(79-53-29-9-30-54-79)101(98(94)80-55-31-10-32-56-80)83-65-61-69(62-66-83)70-63-67-84(68-64-70)102-99(81-57-33-11-34-58-81)95-91(77-49-25-7-26-50-77)87(73-41-17-3-18-42-73)88(74-43-19-4-20-44-74)92(78-51-27-8-28-52-78)96(95)100(102)82-59-35-12-36-60-82/h1-68H
InChIKeyKZLCTHQMWJDHRZ-UHFFFAOYSA-N
XLogP27.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.66
LogP ≤ 527.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 166512378
3-[1,2-bis[4-(4-phenylphenyl)phenyl]indol-3-yl]-1,2-diphenylindole
CID 129085579
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273
1-phenyl-2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]benzimidazole
CID 58489449
2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58489486
9-[4-[4-[1-[4-(4-carbazol-9-ylphenyl)phenyl]-2,3,6,7-tetraphenylpyrrolo[3,2-g]indol-8-yl]phenyl]phenyl]carbazole
CID 155097260
11,11-dimethyl-7,8,14,15-tetraphenyl-6,16-bis(4-phenylphenyl)-6,16-diazapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene
CID 71142596
9-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]carbazole
CID 89408652
1-[12-(2,3-diphenylindol-1-yl)chrysen-6-yl]-2,3-diphenylindole;1-[4-[4-(2,3-diphenylindol-1-yl)phenyl]phenyl]-2,3-diphenylindole
CID 162026285
3-[4-[1,4-diphenyl-5-[4-(1,3,4,5-tetraphenylpyrrol-2-yl)phenyl]imidazol-2-yl]phenyl]-1,2-diphenylphenanthro[9,10-c]pyrrole
CID 152842671
1-(3,5-diphenylphenyl)-2,3,5-triphenylindole
CID 126620765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole?
The IUPAC name of 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole (CID 58886989) is 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole.
What is the SMILES notation for 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole?
The canonical SMILES for 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-c4ccccc4)n(-c4ccc(-c5ccc(-n6c(-c7ccccc7)c7c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c(-c8ccccc8)c7c6-c6ccccc6)cc5)cc4)c(-c4ccccc4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole?
The InChIKey is KZLCTHQMWJDHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H68N2/c1-13-37-71(38-14-1)85-86(72-39-15-2-16-40-72)90(76-47-23-6-24-48-76)94-93(89(85)75-45-21-5-22-46-75)97(79-53-29-9-30-54-79)101(98(94)80-55-31-10-32-56-80)83-65-61-69(62-66-83)70-63-67-84(68-64-70)102-99(81-57-33-11-34-58-81)95-91(77-49-25-7-26-50-77)87(73-41-17-3-18-42-73)88(74-43-19-4-20-44-74)92(78-51-27-8-28-52-78)96(95)100(102)82-59-35-12-36-60-82/h1-68H.
What are the key properties of 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole?
2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole has a molecular weight of 1297.66 g/mol, XLogP of 27.25, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole is sourced from PubChem (CID 58886989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).