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

C50H30N2 — CID 167410663

IUPAC5-[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
SMILESc1cnc2c(c1)cc(-c1ccc(-c3ccc(-c4cc5ccc6cccc7c8ccccc8c8ccccc8c(c4)c5c67)cc3)cc1)c1cccnc12
InChIInChI=1S/C50H30N2/c1-3-12-41-39(10-1)40-11-2-4-13-42(40)46-30-38(28-36-25-24-35-8-5-14-43(41)47(35)48(36)46)33-18-16-31(17-19-33)32-20-22-34(23-21-32)45-29-37-9-6-26-51-49(37)50-44(45)15-7-27-52-50/h1-30H/b40-39-,43-41-,46-42-
InChIKeySNNNUESLMUBGBT-SDWXTBABSA-N
MW658.80 g/mol
LogP13.55
Rot. Bonds3

About 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

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 (PubChem CID 167410663) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167410663
Molecular FormulaC50H30N2
Molecular Weight658.80 g/mol
Exact Mass658.24
IUPAC Name5-[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
SMILESc1cnc2c(c1)cc(-c1ccc(-c3ccc(-c4cc5ccc6cccc7c8ccccc8c8ccccc8c(c4)c5c67)cc3)cc1)c1cccnc12
InChIInChI=1S/C50H30N2/c1-3-12-41-39(10-1)40-11-2-4-13-42(40)46-30-38(28-36-25-24-35-8-5-14-43(41)47(35)48(36)46)33-18-16-31(17-19-33)32-20-22-34(23-21-32)45-29-37-9-6-26-51-49(37)50-44(45)15-7-27-52-50/h1-30H/b40-39-,43-41-,46-42-
InChIKeySNNNUESLMUBGBT-SDWXTBABSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
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
3-[6-[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]-3-pyridinyl]-1,10-phenanthroline
CID 167411895
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
6-[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]quinoline
CID 167411285
4-phenanthren-9-ylheptacyclo[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-tetradecaene
CID 167410426
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
2-[6-(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)-3-pyridinyl]-1,10-phenanthroline
CID 167410703
3-(4,6-diphenyl-2-pyridinyl)-8-(4-phenylphenyl)quinolino[7,8-h]quinoline
CID 155765276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)cc(-c1ccc(-c3ccc(-c4cc5ccc6cccc7c8ccccc8c8ccccc8c(c4)c5c67)cc3)cc1)c1cccnc12.
What is the InChIKey of 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?
The InChIKey is SNNNUESLMUBGBT-SDWXTBABSA-N. The full InChI is InChI=1S/C50H30N2/c1-3-12-41-39(10-1)40-11-2-4-13-42(40)46-30-38(28-36-25-24-35-8-5-14-43(41)47(35)48(36)46)33-18-16-31(17-19-33)32-20-22-34(23-21-32)45-29-37-9-6-26-51-49(37)50-44(45)15-7-27-52-50/h1-30H/b40-39-,43-41-,46-42-.
What are the key properties of 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?
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 has a molecular weight of 658.80 g/mol, XLogP of 13.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167410663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).