11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C59H35N5 — CID 58038078

IUPAC11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILES[C-]#[N+]c1ccc2c3cc(-c4ccc(-c5c6ccccc6c(-c6cccc(-c7nc8ccccc8n7-c7ccccc7)c6)c6ccccc56)cc4)ccc3c3nc4ccccc4n3c2c1
InChIInChI=1S/C59H35N5/c1-60-42-31-33-44-50-35-39(30-32-49(50)59-62-52-23-10-12-25-54(52)64(59)55(44)36-42)37-26-28-38(29-27-37)56-45-18-5-7-20-47(45)57(48-21-8-6-19-46(48)56)40-14-13-15-41(34-40)58-61-51-22-9-11-24-53(51)63(58)43-16-3-2-4-17-43/h2-36H
InChIKeyWJQAZWVIPNLGEN-UHFFFAOYSA-N
MW813.96 g/mol
LogP15.66
Rot. Bonds5

About 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58038078) has the molecular formula C59H35N5 and a molecular weight of 813.96 g/mol. Its IUPAC name is 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58038078
Molecular FormulaC59H35N5
Molecular Weight813.96 g/mol
Exact Mass813.29
IUPAC Name11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILES[C-]#[N+]c1ccc2c3cc(-c4ccc(-c5c6ccccc6c(-c6cccc(-c7nc8ccccc8n7-c7ccccc7)c6)c6ccccc56)cc4)ccc3c3nc4ccccc4n3c2c1
InChIInChI=1S/C59H35N5/c1-60-42-31-33-44-50-35-39(30-32-49(50)59-62-52-23-10-12-25-54(52)64(59)55(44)36-42)37-26-28-38(29-27-37)56-45-18-5-7-20-47(45)57(48-21-8-6-19-46(48)56)40-14-13-15-41(34-40)58-61-51-22-9-11-24-53(51)63(58)43-16-3-2-4-17-43/h2-36H
InChIKeyWJQAZWVIPNLGEN-UHFFFAOYSA-N
XLogP15.66
TPSA39.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.96
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037935
5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037670
4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile
CID 58038280
11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 58038034
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
5-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037629
1-phenyl-2-[3-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]phenyl]benzimidazole
CID 140942183
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130

Frequently Asked Questions

What is the IUPAC name of 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58038078) is 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is [C-]#[N+]c1ccc2c3cc(-c4ccc(-c5c6ccccc6c(-c6cccc(-c7nc8ccccc8n7-c7ccccc7)c6)c6ccccc56)cc4)ccc3c3nc4ccccc4n3c2c1.
What is the InChIKey of 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is WJQAZWVIPNLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N5/c1-60-42-31-33-44-50-35-39(30-32-49(50)59-62-52-23-10-12-25-54(52)64(59)55(44)36-42)37-26-28-38(29-27-37)56-45-18-5-7-20-47(45)57(48-21-8-6-19-46(48)56)40-14-13-15-41(34-40)58-61-51-22-9-11-24-53(51)63(58)43-16-3-2-4-17-43/h2-36H.
What are the key properties of 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 813.96 g/mol, XLogP of 15.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58038078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).