7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran

C42H24O — CID 138664816

IUPAC7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c2oc2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5c5ccccc5c43)c21
InChIInChI=1S/C42H24O/c1-2-11-28-25(10-1)20-23-36-39-27(18-9-19-38(39)43-42(28)36)26-21-22-35-37(24-26)31-14-5-8-17-34(31)40-32-15-6-3-12-29(32)30-13-4-7-16-33(30)41(35)40/h1-24H
InChIKeyRHUYITVQGOAAAG-UHFFFAOYSA-N
MW544.65 g/mol
LogP12.17
Rot. Bonds1

About 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran

7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran (PubChem CID 138664816) has the molecular formula C42H24O and a molecular weight of 544.65 g/mol. Its IUPAC name is 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran
PubChem CID138664816
Molecular FormulaC42H24O
Molecular Weight544.65 g/mol
Exact Mass544.18
IUPAC Name7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c2oc2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5c5ccccc5c43)c21
InChIInChI=1S/C42H24O/c1-2-11-28-25(10-1)20-23-36-39-27(18-9-19-38(39)43-42(28)36)26-21-22-35-37(24-26)31-14-5-8-17-34(31)40-32-15-6-3-12-29(32)30-13-4-7-16-33(30)41(35)40/h1-24H
InChIKeyRHUYITVQGOAAAG-UHFFFAOYSA-N
XLogP12.17
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

7-phenylnaphtho[1,2-b][1]benzofuran
CID 166938823
26-(10-naphthalen-1-ylanthracen-9-yl)-13-oxaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 154600211
7-(4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 167528692
N-(4-naphthalen-1-ylphenyl)-4-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-1-ylphenyl)aniline
CID 167331123
8-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 138664837
3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166939687
7-[9-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[1,2-b][1]benzofuran
CID 170249935
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167329673
6-naphthalen-2-yl-1-[10-(2-triphenylen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454144
7-(4-phenylbenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072224
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-4-phenylaniline
CID 170272469
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-1-amine
CID 167330924

Frequently Asked Questions

What is the IUPAC name of 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran (CID 138664816) is 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c2oc2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5c5ccccc5c43)c21.
What is the InChIKey of 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran?
The InChIKey is RHUYITVQGOAAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24O/c1-2-11-28-25(10-1)20-23-36-39-27(18-9-19-38(39)43-42(28)36)26-21-22-35-37(24-26)31-14-5-8-17-34(31)40-32-15-6-3-12-29(32)30-13-4-7-16-33(30)41(35)40/h1-24H.
What are the key properties of 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran?
7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran has a molecular weight of 544.65 g/mol, XLogP of 12.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 138664816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).