5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene

C82H54N4 — CID 122397906

IUPAC5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3nc4c5cccc6c7nc(-c8ccc(C(=C(c9ccccc9)c9ccccc9)c9ccccc9)cc8)n(-c8ccccc8)c7c7cccc(c7c56)c4n3-c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C82H54N4/c1-9-27-55(28-10-1)71(56-29-11-2-12-30-56)73(59-35-17-5-18-36-59)61-47-51-63(52-48-61)81-83-77-67-43-25-44-68-75(67)76-69(79(77)85(81)65-39-21-7-22-40-65)45-26-46-70(76)80-78(68)84-82(86(80)66-41-23-8-24-42-66)64-53-49-62(50-54-64)74(60-37-19-6-20-38-60)72(57-31-13-3-14-32-57)58-33-15-4-16-34-58/h1-54H
InChIKeyXMYCUQOXTMHFRL-UHFFFAOYSA-N
MW1095.36 g/mol
LogP20.61
Rot. Bonds12

About 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene

5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene (PubChem CID 122397906) has the molecular formula C82H54N4 and a molecular weight of 1095.36 g/mol. Its IUPAC name is 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene.

Molecular Properties

Compound Name5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene
PubChem CID122397906
Molecular FormulaC82H54N4
Molecular Weight1095.36 g/mol
Exact Mass1094.43
IUPAC Name5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene
SMILESc1ccc(C(=C(c2ccccc2)c2ccc(-c3nc4c5cccc6c7nc(-c8ccc(C(=C(c9ccccc9)c9ccccc9)c9ccccc9)cc8)n(-c8ccccc8)c7c7cccc(c7c56)c4n3-c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C82H54N4/c1-9-27-55(28-10-1)71(56-29-11-2-12-30-56)73(59-35-17-5-18-36-59)61-47-51-63(52-48-61)81-83-77-67-43-25-44-68-75(67)76-69(79(77)85(81)65-39-21-7-22-40-65)45-26-46-70(76)80-78(68)84-82(86(80)66-41-23-8-24-42-66)64-53-49-62(50-54-64)74(60-37-19-6-20-38-60)72(57-31-13-3-14-32-57)58-33-15-4-16-34-58/h1-54H
InChIKeyXMYCUQOXTMHFRL-UHFFFAOYSA-N
XLogP20.61
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.36
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene with MolForge

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Related Compounds

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1-[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-6-carbonitrile
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CID 10437261
2-(1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
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Dextranase
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2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 10572145
2-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 10715112
1,3-diethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
CID 15154443
1,3-diethyl-2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]benzo[f]benzimidazol-3-ium chloride
CID 15154444

Frequently Asked Questions

What is the IUPAC name of 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene?
The IUPAC name of 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene (CID 122397906) is 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene.
What is the SMILES notation for 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene?
The canonical SMILES for 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene is c1ccc(C(=C(c2ccccc2)c2ccc(-c3nc4c5cccc6c7nc(-c8ccc(C(=C(c9ccccc9)c9ccccc9)c9ccccc9)cc8)n(-c8ccccc8)c7c7cccc(c7c56)c4n3-c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene?
The InChIKey is XMYCUQOXTMHFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54N4/c1-9-27-55(28-10-1)71(56-29-11-2-12-30-56)73(59-35-17-5-18-36-59)61-47-51-63(52-48-61)81-83-77-67-43-25-44-68-75(67)76-69(79(77)85(81)65-39-21-7-22-40-65)45-26-46-70(76)80-78(68)84-82(86(80)66-41-23-8-24-42-66)64-53-49-62(50-54-64)74(60-37-19-6-20-38-60)72(57-31-13-3-14-32-57)58-33-15-4-16-34-58/h1-54H.
What are the key properties of 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene?
5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene has a molecular weight of 1095.36 g/mol, XLogP of 20.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene is sourced from PubChem (CID 122397906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).