5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline

C58H34N2 — CID 167411295

IUPAC5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1c3ccccc3c(-c3ccc(-c4cccc5c6cccc7ccc8cccc(c9ccccc9c45)c8c76)cc3)c3ccccc13)c1cccnc12
InChIInChI=1S/C58H34N2/c1-2-16-43-41(15-1)42-22-7-12-36-30-31-37-13-8-23-46(54(37)53(36)42)49-24-9-21-40(55(43)49)35-26-28-38(29-27-35)52-44-17-3-5-19-47(44)56(48-20-6-4-18-45(48)52)51-34-39-14-10-32-59-57(39)58-50(51)25-11-33-60-58/h1-34H/b42-41-,49-46-,55-43-
InChIKeyTXRVAIUEDSQECK-FCBKKDTESA-N
MW758.92 g/mol
LogP15.86
Rot. Bonds3

About 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline

5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline (PubChem CID 167411295) has the molecular formula C58H34N2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
PubChem CID167411295
Molecular FormulaC58H34N2
Molecular Weight758.92 g/mol
Exact Mass758.27
IUPAC Name5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1c3ccccc3c(-c3ccc(-c4cccc5c6cccc7ccc8cccc(c9ccccc9c45)c8c76)cc3)c3ccccc13)c1cccnc12
InChIInChI=1S/C58H34N2/c1-2-16-43-41(15-1)42-22-7-12-36-30-31-37-13-8-23-46(54(37)53(36)42)49-24-9-21-40(55(43)49)35-26-28-38(29-27-35)52-44-17-3-5-19-47(44)56(48-20-6-4-18-45(48)52)51-34-39-14-10-32-59-57(39)58-50(51)25-11-33-60-58/h1-34H/b42-41-,49-46-,55-43-
InChIKeyTXRVAIUEDSQECK-FCBKKDTESA-N
XLogP15.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline with MolForge

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Related Compounds

5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-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 135198932
2-[10-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)anthracen-9-yl]-1,10-phenanthroline
CID 167412146
5-[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)naphthalen-1-yl]-1,10-phenanthroline
CID 167411452
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
10-phenyl-5-(10-phenylbenzo[h]quinolin-5-yl)benzo[h]quinoline
CID 20606784
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
10-naphthalen-1-yl-5-[6-(10-naphthalen-1-ylbenzo[g]quinolin-5-yl)naphthalen-2-yl]benzo[g]quinoline
CID 59184004
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
1-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]triphenylene
CID 160935690

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline?
The IUPAC name of 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline (CID 167411295) is 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1c3ccccc3c(-c3ccc(-c4cccc5c6cccc7ccc8cccc(c9ccccc9c45)c8c76)cc3)c3ccccc13)c1cccnc12.
What is the InChIKey of 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline?
The InChIKey is TXRVAIUEDSQECK-FCBKKDTESA-N. The full InChI is InChI=1S/C58H34N2/c1-2-16-43-41(15-1)42-22-7-12-36-30-31-37-13-8-23-46(54(37)53(36)42)49-24-9-21-40(55(43)49)35-26-28-38(29-27-35)52-44-17-3-5-19-47(44)56(48-20-6-4-18-45(48)52)51-34-39-14-10-32-59-57(39)58-50(51)25-11-33-60-58/h1-34H/b42-41-,49-46-,55-43-.
What are the key properties of 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline?
5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 758.92 g/mol, XLogP of 15.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 167411295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).