4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C56H30N6O — CID 121368560

IUPAC4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4cccnc4c3n2)cc(-c2ccc3c4ccccc4c4cc5c(nc4c3n2)oc2cc(-c3ccc4ccc6cccnc6c4n3)ccc25)c1
InChIInChI=1S/C56H30N6O/c1-2-12-37-36(11-1)41-15-7-27-58-52(41)53-42(37)21-24-47(60-53)33-8-5-9-34(28-33)48-25-22-43-38-13-3-4-14-39(38)44-30-45-40-20-18-35(29-49(40)63-56(45)62-55(44)54(43)61-48)46-23-19-32-17-16-31-10-6-26-57-50(31)51(32)59-46/h1-30H
InChIKeyNKASQQXDRFYAMK-UHFFFAOYSA-N
MW802.90 g/mol
LogP14.18
Rot. Bonds3

About 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121368560) has the molecular formula C56H30N6O and a molecular weight of 802.90 g/mol. Its IUPAC name is 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121368560
Molecular FormulaC56H30N6O
Molecular Weight802.90 g/mol
Exact Mass802.25
IUPAC Name4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4cccnc4c3n2)cc(-c2ccc3c4ccccc4c4cc5c(nc4c3n2)oc2cc(-c3ccc4ccc6cccnc6c4n3)ccc25)c1
InChIInChI=1S/C56H30N6O/c1-2-12-37-36(11-1)41-15-7-27-58-52(41)53-42(37)21-24-47(60-53)33-8-5-9-34(28-33)48-25-22-43-38-13-3-4-14-39(38)44-30-45-40-20-18-35(29-49(40)63-56(45)62-55(44)54(43)61-48)46-23-19-32-17-16-31-10-6-26-57-50(31)51(32)59-46/h1-30H
InChIKeyNKASQQXDRFYAMK-UHFFFAOYSA-N
XLogP14.18
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121368560) is 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is c1cc(-c2ccc3c4ccccc4c4cccnc4c3n2)cc(-c2ccc3c4ccccc4c4cc5c(nc4c3n2)oc2cc(-c3ccc4ccc6cccnc6c4n3)ccc25)c1.
What is the InChIKey of 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is NKASQQXDRFYAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N6O/c1-2-12-37-36(11-1)41-15-7-27-58-52(41)53-42(37)21-24-47(60-53)33-8-5-9-34(28-33)48-25-22-43-38-13-3-4-14-39(38)44-30-45-40-20-18-35(29-49(40)63-56(45)62-55(44)54(43)61-48)46-23-19-32-17-16-31-10-6-26-57-50(31)51(32)59-46/h1-30H.
What are the key properties of 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 802.90 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzo[f][1,10]phenanthrolin-11-ylphenyl)-20-(1,10-phenanthrolin-2-yl)-23-oxa-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121368560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).