4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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

C46H28N4 — CID 58037565

IUPAC4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-44-38-18-7-5-15-34(38)33-14-4-6-17-37(33)43(44)48-45(49)30-24-22-29(23-25-30)31-26-27-35-36-16-8-10-20-41(36)50-42-21-11-9-19-40(42)47-46(50)39(35)28-31/h1-28H
InChIKeyGIYFURSGPTURRI-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.77
Rot. Bonds3

About 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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

4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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 (PubChem CID 58037565) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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.

Molecular Properties

Compound Name4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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
PubChem CID58037565
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-44-38-18-7-5-15-34(38)33-14-4-6-17-37(33)43(44)48-45(49)30-24-22-29(23-25-30)31-26-27-35-36-16-8-10-20-41(36)50-42-21-11-9-19-40(42)47-46(50)39(35)28-31/h1-28H
InChIKeyGIYFURSGPTURRI-UHFFFAOYSA-N
XLogP11.77
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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?
The IUPAC name of 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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 58037565) is 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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.
What is the SMILES notation for 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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?
The canonical SMILES for 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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 is c1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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?
The InChIKey is GIYFURSGPTURRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-44-38-18-7-5-15-34(38)33-14-4-6-17-37(33)43(44)48-45(49)30-24-22-29(23-25-30)31-26-27-35-36-16-8-10-20-41(36)50-42-21-11-9-19-40(42)47-46(50)39(35)28-31/h1-28H.
What are the key properties of 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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?
4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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 has a molecular weight of 636.76 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylphenanthro[9,10-d]imidazol-2-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 is sourced from PubChem (CID 58037565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).