6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

C49H29N5 — CID 170198126

IUPAC6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7cc8ccc9ccc(-c%10ccccc%10)nc9c8nc7c6c5)nc4c3n2)cc1
InChIInChI=1S/C49H29N5/c1-4-10-30(11-5-1)40-24-20-33-16-17-34-22-26-42(52-46(34)45(33)50-40)36-23-27-43-38(28-36)49-39(44(53-43)32-14-8-3-9-15-32)29-37-19-18-35-21-25-41(31-12-6-2-7-13-31)51-47(35)48(37)54-49/h1-29H
InChIKeyHRYRKVSFWKOZPD-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.25
Rot. Bonds4

About 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (PubChem CID 170198126) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
PubChem CID170198126
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7cc8ccc9ccc(-c%10ccccc%10)nc9c8nc7c6c5)nc4c3n2)cc1
InChIInChI=1S/C49H29N5/c1-4-10-30(11-5-1)40-24-20-33-16-17-34-22-26-42(52-46(34)45(33)50-40)36-23-27-43-38(28-36)49-39(44(53-43)32-14-8-3-9-15-32)29-37-19-18-35-21-25-41(31-12-6-2-7-13-31)51-47(35)48(37)54-49/h1-29H
InChIKeyHRYRKVSFWKOZPD-UHFFFAOYSA-N
XLogP12.25
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene with MolForge

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Related Compounds

6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
CID 170198117
2-phenyl-9-[3-phenyl-2-(4-phenylphenyl)quinoxalin-6-yl]-1,10-phenanthroline
CID 176785086
2-phenyl-9-[6-phenyl-10-(4-phenylphenyl)phenanthridin-2-yl]-1,10-phenanthroline
CID 146548655
2-(2,4-diphenylquinazolin-6-yl)-9-(3-phenylphenyl)-1,10-phenanthroline
CID 176785083
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
2-phenyl-9-(10-phenyl-6-pyridin-4-ylphenanthridin-2-yl)-1,10-phenanthroline
CID 146548687
2-(3-naphthalen-2-ylphenyl)-9-[4-[4-phenyl-2-(4-phenylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
CID 134167704
2-phenyl-9-(10-phenyl-6-pyridin-3-ylphenanthridin-2-yl)-1,10-phenanthroline
CID 146550015
2-[4-(6-phenanthridin-6-yl-2-pyridinyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 171832717
22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146230955
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055

Frequently Asked Questions

What is the IUPAC name of 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?
The IUPAC name of 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (CID 170198126) is 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?
The canonical SMILES for 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is c1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7cc8ccc9ccc(-c%10ccccc%10)nc9c8nc7c6c5)nc4c3n2)cc1.
What is the InChIKey of 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?
The InChIKey is HRYRKVSFWKOZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c1-4-10-30(11-5-1)40-24-20-33-16-17-34-22-26-42(52-46(34)45(33)50-40)36-23-27-43-38(28-36)49-39(44(53-43)32-14-8-3-9-15-32)29-37-19-18-35-21-25-41(31-12-6-2-7-13-31)51-47(35)48(37)54-49/h1-29H.
What are the key properties of 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?
6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene has a molecular weight of 687.81 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 170198126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).