11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline

C46H31N3 — CID 139567205

IUPAC11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
SMILESCC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc45)cc3)c21
InChIInChI=1S/C46H31N3/c1-46(2)39-15-7-5-13-37(39)45-42(46)41(38-14-6-8-16-40(38)49-45)29-19-17-28(18-20-29)33-23-24-34(36-12-4-3-11-35(33)36)32-26-31-22-21-30-10-9-25-47-43(30)44(31)48-27-32/h3-27H,1-2H3
InChIKeyKGICFHXGRNWHRC-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.79
Rot. Bonds3

About 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline

11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline (PubChem CID 139567205) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline.

Molecular Properties

Compound Name11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
PubChem CID139567205
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
SMILESCC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc45)cc3)c21
InChIInChI=1S/C46H31N3/c1-46(2)39-15-7-5-13-37(39)45-42(46)41(38-14-6-8-16-40(38)49-45)29-19-17-28(18-20-29)33-23-24-34(36-12-4-3-11-35(33)36)32-26-31-22-21-30-10-9-25-47-43(30)44(31)48-27-32/h3-27H,1-2H3
InChIKeyKGICFHXGRNWHRC-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-10-[4-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
CID 139567240
10-[4-[3,5-di(quinolin-6-yl)phenyl]phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 139567372
11,11-dimethyl-10-(4-phenanthren-9-ylphenyl)indeno[1,2-b]quinoline
CID 139567371
11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline
CID 139567389
11,11-dimethyl-10-(4-pyridin-2-ylphenyl)indeno[1,2-b]quinoline
CID 139567195
11,11-dimethyl-10-[4-(4-pyridin-3-ylphenyl)phenyl]indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-(4-pyridin-4-ylphenyl)phenyl]indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-(4-quinolin-3-ylphenyl)phenyl]indeno[1,2-b]quinoline
CID 158121808
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 139567232
10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567193
10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567161
11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline
CID 139567439
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 145221321
11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline
CID 139567278

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline?
The IUPAC name of 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline (CID 139567205) is 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline.
What is the SMILES notation for 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline?
The canonical SMILES for 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline is CC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc45)cc3)c21.
What is the InChIKey of 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline?
The InChIKey is KGICFHXGRNWHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)39-15-7-5-13-37(39)45-42(46)41(38-14-6-8-16-40(38)49-45)29-19-17-28(18-20-29)33-23-24-34(36-12-4-3-11-35(33)36)32-26-31-22-21-30-10-9-25-47-43(30)44(31)48-27-32/h3-27H,1-2H3.
What are the key properties of 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline?
11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline has a molecular weight of 625.78 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 11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline is sourced from PubChem (CID 139567205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).