12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

C36H22N2 — CID 129265728

IUPAC12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1cncc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4c3ccc3ccccc34)cc2)c1
InChIInChI=1S/C36H22N2/c1-2-10-27-24(8-1)19-20-32-33(27)34-30-13-5-3-11-28(30)29-12-4-6-14-31(29)36(34)38-35(32)25-17-15-23(16-18-25)26-9-7-21-37-22-26/h1-22H
InChIKeyPPADAKFXYDMAOX-UHFFFAOYSA-N
MW482.59 g/mol
LogP9.58
Rot. Bonds2

About 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (PubChem CID 129265728) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
PubChem CID129265728
Molecular FormulaC36H22N2
Molecular Weight482.59 g/mol
Exact Mass482.18
IUPAC Name12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1cncc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4c3ccc3ccccc34)cc2)c1
InChIInChI=1S/C36H22N2/c1-2-10-27-24(8-1)19-20-32-33(27)34-30-13-5-3-11-28(30)29-12-4-6-14-31(29)36(34)38-35(32)25-17-15-23(16-18-25)26-9-7-21-37-22-26/h1-22H
InChIKeyPPADAKFXYDMAOX-UHFFFAOYSA-N
XLogP9.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265762
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122666027
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265796
6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665786
6-(3-pyridin-3-ylphenyl)benzo[k]phenanthridine
CID 118332103
2-benzo[c]phenanthren-5-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263855
21-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-22-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 146231003
4-phenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]benzo[h]quinazoline
CID 118552039
6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[c]phenanthridine
CID 155792781
2-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 167412286
22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129303447

Frequently Asked Questions

What is the IUPAC name of 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (CID 129265728) is 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is c1cncc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4c3ccc3ccccc34)cc2)c1.
What is the InChIKey of 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The InChIKey is PPADAKFXYDMAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-2-10-27-24(8-1)19-20-32-33(27)34-30-13-5-3-11-28(30)29-12-4-6-14-31(29)36(34)38-35(32)25-17-15-23(16-18-25)26-9-7-21-37-22-26/h1-22H.
What are the key properties of 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene has a molecular weight of 482.59 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 129265728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).