10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C57H36O — CID 121430809

IUPAC10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESCC1(C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)cc1c1ccccc21
InChIInChI=1S/C57H36O/c1-57(2)49-32-35-15-4-3-14-34(35)29-47(49)55-40-18-8-7-17-39(40)46-30-36(23-26-45(46)56(55)57)52-41-19-9-11-21-43(41)53(44-22-12-10-20-42(44)52)37-25-27-50-48(31-37)54-38-16-6-5-13-33(38)24-28-51(54)58-50/h3-32H,1-2H3
InChIKeyACRCUWHVKRGCDS-UHFFFAOYSA-N
MW736.91 g/mol
LogP16.15
Rot. Bonds2

About 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 121430809) has the molecular formula C57H36O and a molecular weight of 736.91 g/mol. Its IUPAC name is 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
PubChem CID121430809
Molecular FormulaC57H36O
Molecular Weight736.91 g/mol
Exact Mass736.28
IUPAC Name10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESCC1(C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)cc1c1ccccc21
InChIInChI=1S/C57H36O/c1-57(2)49-32-35-15-4-3-14-34(35)29-47(49)55-40-18-8-7-17-39(40)46-30-36(23-26-45(46)56(55)57)52-41-19-9-11-21-43(41)53(44-22-12-10-20-42(44)52)37-25-27-50-48(31-37)54-38-16-6-5-13-33(38)24-28-51(54)58-50/h3-32H,1-2H3
InChIKeyACRCUWHVKRGCDS-UHFFFAOYSA-N
XLogP16.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran with MolForge

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Related Compounds

17-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;10-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 158872107
10-[10-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 121421240
25,25-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 140725347
10-[5-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-8H-cyclohepta[b]naphthalen-11-yl]naphtho[2,1-b][1]benzofuran
CID 144802936
25,25-dimethyl-20-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725846
21,21-dimethyl-17-(10-phenanthren-3-ylanthracen-9-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724763
2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran
CID 121430814
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
17-(9,10-dinaphthalen-2-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724653
12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130189303
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122425764
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907

Frequently Asked Questions

What is the IUPAC name of 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 121430809) is 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is CC1(C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)cc1c1ccccc21.
What is the InChIKey of 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is ACRCUWHVKRGCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36O/c1-57(2)49-32-35-15-4-3-14-34(35)29-47(49)55-40-18-8-7-17-39(40)46-30-36(23-26-45(46)56(55)57)52-41-19-9-11-21-43(41)53(44-22-12-10-20-42(44)52)37-25-27-50-48(31-37)54-38-16-6-5-13-33(38)24-28-51(54)58-50/h3-32H,1-2H3.
What are the key properties of 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 736.91 g/mol, XLogP of 16.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 121430809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).