15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C45H27N3 — CID 129037760

IUPAC15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)ccc3c3c2ccc2ccc4cccnc4c23)cc1
InChIInChI=1S/C45H27N3/c1-2-9-30(10-3-1)44-38-21-18-28-16-17-31-11-8-24-47-45(31)42(28)43(38)37-20-19-32(27-39(37)48-44)41-35-14-6-4-12-33(35)40(29-22-25-46-26-23-29)34-13-5-7-15-36(34)41/h1-27H
InChIKeyHLIHGSYEAYUBNI-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.79
Rot. Bonds3

About 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 129037760) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID129037760
Molecular FormulaC45H27N3
Molecular Weight609.73 g/mol
Exact Mass609.22
IUPAC Name15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)ccc3c3c2ccc2ccc4cccnc4c23)cc1
InChIInChI=1S/C45H27N3/c1-2-9-30(10-3-1)44-38-21-18-28-16-17-31-11-8-24-47-45(31)42(28)43(38)37-20-19-32(27-39(37)48-44)41-35-14-6-4-12-33(35)40(29-22-25-46-26-23-29)34-13-5-7-15-36(34)41/h1-27H
InChIKeyHLIHGSYEAYUBNI-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene with MolForge

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Related Compounds

15-[4-(3-pyridin-4-ylphenyl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037664
10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471965
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
oxo-phenyl-(15-phenyl-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-19-yl)phosphanium
CID 129037726
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
7,12-diphenyl-9-(6-pyridin-4-yl-2-pyridinyl)naphtho[2,3-h]quinoline
CID 89342106
15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 158231591
7-(4-dibenzofuran-2-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471874
2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
CID 139445594
6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062
6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665786

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 129037760) is 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)ccc3c3c2ccc2ccc4cccnc4c23)cc1.
What is the InChIKey of 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is HLIHGSYEAYUBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c1-2-9-30(10-3-1)44-38-21-18-28-16-17-31-11-8-24-47-45(31)42(28)43(38)37-20-19-32(27-39(37)48-44)41-35-14-6-4-12-33(35)40(29-22-25-46-26-23-29)34-13-5-7-15-36(34)41/h1-27H.
What are the key properties of 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 609.73 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 129037760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).