9-methylphenanthro[1,2-b][1]benzofuran

C126H84O6 — CID 158951107

IUPAC9-methylphenanthro[1,2-b][1]benzofuran
SMILESCc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/6C21H14O/c6*1-13-6-8-17-19-11-10-16-15-5-3-2-4-14(15)7-9-18(16)21(19)22-20(17)12-13/h6*2-12H,1H3
InChIKeyJLKZZGQNRNFMPU-UHFFFAOYSA-N
MW1694.05 g/mol
LogP37.20
Rot. Bonds

About 9-methylphenanthro[1,2-b][1]benzofuran

9-methylphenanthro[1,2-b][1]benzofuran (PubChem CID 158951107) has the molecular formula C126H84O6 and a molecular weight of 1694.05 g/mol. Its IUPAC name is 9-methylphenanthro[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-methylphenanthro[1,2-b][1]benzofuran
PubChem CID158951107
Molecular FormulaC126H84O6
Molecular Weight1694.05 g/mol
Exact Mass1692.63
IUPAC Name9-methylphenanthro[1,2-b][1]benzofuran
SMILESCc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21
InChIInChI=1S/6C21H14O/c6*1-13-6-8-17-19-11-10-16-15-5-3-2-4-14(15)7-9-18(16)21(19)22-20(17)12-13/h6*2-12H,1H3
InChIKeyJLKZZGQNRNFMPU-UHFFFAOYSA-N
XLogP37.20
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001694.05
LogP ≤ 537.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

19-methyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 123734566
3,6-dimethyldibenzofuran;ethane
CID 142097287
17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
CID 118531175
2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 174365013
3-bromophenanthro[1,2-b][1]benzofuran
CID 132507376
11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 144743872
3-methyl-7-(4-methyldibenzofuran-3-yl)dibenzofuran
CID 166921667
9-[10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487734
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
3-methyl-6-nitrodibenzofuran
CID 129136915
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397

Frequently Asked Questions

What is the IUPAC name of 9-methylphenanthro[1,2-b][1]benzofuran?
The IUPAC name of 9-methylphenanthro[1,2-b][1]benzofuran (CID 158951107) is 9-methylphenanthro[1,2-b][1]benzofuran.
What is the SMILES notation for 9-methylphenanthro[1,2-b][1]benzofuran?
The canonical SMILES for 9-methylphenanthro[1,2-b][1]benzofuran is Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.Cc1ccc2c(c1)oc1c2ccc2c3ccccc3ccc21.
What is the InChIKey of 9-methylphenanthro[1,2-b][1]benzofuran?
The InChIKey is JLKZZGQNRNFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C21H14O/c6*1-13-6-8-17-19-11-10-16-15-5-3-2-4-14(15)7-9-18(16)21(19)22-20(17)12-13/h6*2-12H,1H3.
What are the key properties of 9-methylphenanthro[1,2-b][1]benzofuran?
9-methylphenanthro[1,2-b][1]benzofuran has a molecular weight of 1694.05 g/mol, XLogP of 37.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylphenanthro[1,2-b][1]benzofuran is sourced from PubChem (CID 158951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).