9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C52H30N8 — CID 89308901

IUPAC9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESc1cnc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1ccc(-c2cn7ccccc7n2)cc1)c3c46)c1cccnc1n5-c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C52H30N8/c1-3-25-57-29-41(55-45(57)9-1)31-11-17-35(18-12-31)59-43-27-33-15-22-38-48-34(16-21-37(47(33)48)49(43)39-7-5-23-53-51(39)59)28-44-50(38)40-8-6-24-54-52(40)60(44)36-19-13-32(14-20-36)42-30-58-26-4-2-10-46(58)56-42/h1-30H
InChIKeyYHYOAQBKBJCJKH-UHFFFAOYSA-N
MW766.87 g/mol
LogP12.20
Rot. Bonds4

About 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 89308901) has the molecular formula C52H30N8 and a molecular weight of 766.87 g/mol. Its IUPAC name is 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID89308901
Molecular FormulaC52H30N8
Molecular Weight766.87 g/mol
Exact Mass766.26
IUPAC Name9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESc1cnc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1ccc(-c2cn7ccccc7n2)cc1)c3c46)c1cccnc1n5-c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C52H30N8/c1-3-25-57-29-41(55-45(57)9-1)31-11-17-35(18-12-31)59-43-27-33-15-22-38-48-34(16-21-37(47(33)48)49(43)39-7-5-23-53-51(39)59)28-44-50(38)40-8-6-24-54-52(40)60(44)36-19-13-32(14-20-36)42-30-58-26-4-2-10-46(58)56-42/h1-30H
InChIKeyYHYOAQBKBJCJKH-UHFFFAOYSA-N
XLogP12.20
TPSA70.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 89308901) is 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1cnc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1ccc(-c2cn7ccccc7n2)cc1)c3c46)c1cccnc1n5-c1ccc(-c2cn3ccccc3n2)cc1.
What is the InChIKey of 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is YHYOAQBKBJCJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c1-3-25-57-29-41(55-45(57)9-1)31-11-17-35(18-12-31)59-43-27-33-15-22-38-48-34(16-21-37(47(33)48)49(43)39-7-5-23-53-51(39)59)28-44-50(38)40-8-6-24-54-52(40)60(44)36-19-13-32(14-20-36)42-30-58-26-4-2-10-46(58)56-42/h1-30H.
What are the key properties of 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 766.87 g/mol, XLogP of 12.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(4-imidazo[1,2-a]pyridin-2-ylphenyl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 89308901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).