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

C50H28N2 — CID 167411452

IUPAC5-[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
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)c3ccccc13)c1cccnc12
InChIInChI=1S/C50H28N2/c1-2-13-37-36(12-1)35(22-23-38(37)43-27-33-11-6-24-51-49(33)50-42(43)17-7-25-52-50)34-26-32-21-20-31-9-4-15-40-39-14-3-8-29-18-19-30-10-5-16-41(47(30)45(29)39)44(28-34)48(32)46(31)40/h1-28H/b40-39-,44-41-
InChIKeyHSSBTXZEGBBEHA-NTYLGJJPSA-N
MW656.79 g/mol
LogP13.63
Rot. Bonds2

About 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

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 (PubChem CID 167411452) has the molecular formula C50H28N2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167411452
Molecular FormulaC50H28N2
Molecular Weight656.79 g/mol
Exact Mass656.23
IUPAC Name5-[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
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)c3ccccc13)c1cccnc12
InChIInChI=1S/C50H28N2/c1-2-13-37-36(12-1)35(22-23-38(37)43-27-33-11-6-24-51-49(33)50-42(43)17-7-25-52-50)34-26-32-21-20-31-9-4-15-40-39-14-3-8-29-18-19-30-10-5-16-41(47(30)45(29)39)44(28-34)48(32)46(31)40/h1-28H/b40-39-,44-41-
InChIKeyHSSBTXZEGBBEHA-NTYLGJJPSA-N
XLogP13.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 513.63
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-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 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-pyren-1-ylperylene
CID 91500760
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
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
1-phenylpyreno[1,2-b]pyridine
CID 89296855
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
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
10-phenyl-5-(10-phenylbenzo[h]quinolin-5-yl)benzo[h]quinoline
CID 20606784
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
5-[4-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 138644043
2-(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)-5-pyridin-2-ylpyrazine
CID 167412066
5-[6-(1,10-phenanthrolin-5-yl)pyren-1-yl]-1,10-phenanthroline;3-(6-pyridin-2-ylpyren-1-yl)quinoline;4-(6-quinolin-8-ylpyren-1-yl)isoquinoline;3-(6-quinolin-3-ylpyren-1-yl)quinoline
CID 159404052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)cc(-c1ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)c3ccccc13)c1cccnc12.
What is the InChIKey of 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?
The InChIKey is HSSBTXZEGBBEHA-NTYLGJJPSA-N. The full InChI is InChI=1S/C50H28N2/c1-2-13-37-36(12-1)35(22-23-38(37)43-27-33-11-6-24-51-49(33)50-42(43)17-7-25-52-50)34-26-32-21-20-31-9-4-15-40-39-14-3-8-29-18-19-30-10-5-16-41(47(30)45(29)39)44(28-34)48(32)46(31)40/h1-28H/b40-39-,44-41-.
What are the key properties of 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?
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 has a molecular weight of 656.79 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167411452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).