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

C60H40O — CID 144802936

IUPAC10-[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
SMILESCC1(C)c2ccc(-c3cccc(-c4c5c(c(-c6ccc7oc8ccc9ccccc9c8c7c6)c6ccccc46)C=CCC=C5)c3)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C60H40O/c1-60(2)52-30-27-38(34-50(52)58-44-23-10-8-19-42(44)43-20-9-13-26-49(43)59(58)60)37-16-14-17-39(33-37)55-45-21-4-3-5-22-46(45)56(48-25-12-11-24-47(48)55)40-29-31-53-51(35-40)57-41-18-7-6-15-36(41)28-32-54(57)61-53/h4-35H,3H2,1-2H3
InChIKeyAIVJFUIGHMRQKI-UHFFFAOYSA-N
MW776.98 g/mol
LogP16.94
Rot. Bonds3

About 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

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 (PubChem CID 144802936) has the molecular formula C60H40O and a molecular weight of 776.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID144802936
Molecular FormulaC60H40O
Molecular Weight776.98 g/mol
Exact Mass776.31
IUPAC Name10-[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
SMILESCC1(C)c2ccc(-c3cccc(-c4c5c(c(-c6ccc7oc8ccc9ccccc9c8c7c6)c6ccccc46)C=CCC=C5)c3)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C60H40O/c1-60(2)52-30-27-38(34-50(52)58-44-23-10-8-19-42(44)43-20-9-13-26-49(43)59(58)60)37-16-14-17-39(33-37)55-45-21-4-3-5-22-46(45)56(48-25-12-11-24-47(48)55)40-29-31-53-51(35-40)57-41-18-7-6-15-36(41)28-32-54(57)61-53/h4-35H,3H2,1-2H3
InChIKeyAIVJFUIGHMRQKI-UHFFFAOYSA-N
XLogP16.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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-(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
2-[4-[10-[4-(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]anthracen-9-yl]phenyl]dibenzofuran
CID 121421435
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
21,21-dimethyl-17-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]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 140724532
2-[2-[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]phenyl]dibenzofuran
CID 121421422
10-[10-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 121421240
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
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 130211999
2-[4-[10-(7,7-dimethylbenzo[c]fluoren-10-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 121420972
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907
2-(7,7-dimethylbenzo[c]fluoren-10-yl)-8-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 121421003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(-c3cccc(-c4c5c(c(-c6ccc7oc8ccc9ccccc9c8c7c6)c6ccccc46)C=CCC=C5)c3)cc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is AIVJFUIGHMRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40O/c1-60(2)52-30-27-38(34-50(52)58-44-23-10-8-19-42(44)43-20-9-13-26-49(43)59(58)60)37-16-14-17-39(33-37)55-45-21-4-3-5-22-46(45)56(48-25-12-11-24-47(48)55)40-29-31-53-51(35-40)57-41-18-7-6-15-36(41)28-32-54(57)61-53/h4-35H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 776.98 g/mol, XLogP of 16.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144802936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).