2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline

C48H28N2 — CID 88544816

IUPAC2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccc(-c6cc7ccc8ccccc8c7c7ccccc67)nc5c4n3)c3ccccc3c12
InChIInChI=1S/C48H28N2/c1-3-11-35-29(9-1)17-21-33-27-41(37-13-5-7-15-39(37)45(33)35)43-25-23-31-19-20-32-24-26-44(50-48(32)47(31)49-43)42-28-34-22-18-30-10-2-4-12-36(30)46(34)40-16-8-6-14-38(40)42/h1-28H
InChIKeyMXWUISXDFVJWKR-UHFFFAOYSA-N
MW632.77 g/mol
LogP13.04
Rot. Bonds2

About 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline

2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline (PubChem CID 88544816) has the molecular formula C48H28N2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline
PubChem CID88544816
Molecular FormulaC48H28N2
Molecular Weight632.77 g/mol
Exact Mass632.23
IUPAC Name2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccc(-c6cc7ccc8ccccc8c7c7ccccc67)nc5c4n3)c3ccccc3c12
InChIInChI=1S/C48H28N2/c1-3-11-35-29(9-1)17-21-33-27-41(37-13-5-7-15-39(37)45(33)35)43-25-23-31-19-20-32-24-26-44(50-48(32)47(31)49-43)42-28-34-22-18-30-10-2-4-12-36(30)46(34)40-16-8-6-14-38(40)42/h1-28H
InChIKeyMXWUISXDFVJWKR-UHFFFAOYSA-N
XLogP13.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
CID 145129513
2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
CID 176908226
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 59010533
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
2-(8-phenylbenzo[c]phenanthren-5-yl)quinoline
CID 59282390
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
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
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
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

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline (CID 88544816) is 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline is c1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccc(-c6cc7ccc8ccccc8c7c7ccccc67)nc5c4n3)c3ccccc3c12.
What is the InChIKey of 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline?
The InChIKey is MXWUISXDFVJWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c1-3-11-35-29(9-1)17-21-33-27-41(37-13-5-7-15-39(37)45(33)35)43-25-23-31-19-20-32-24-26-44(50-48(32)47(31)49-43)42-28-34-22-18-30-10-2-4-12-36(30)46(34)40-16-8-6-14-38(40)42/h1-28H.
What are the key properties of 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline?
2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline has a molecular weight of 632.77 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline is sourced from PubChem (CID 88544816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).