22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C59H38S — CID 130186116

IUPAC22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3sc4c5ccccc5c(-c5ccc6cc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)ccc6c5)cc4c3cc21
InChIInChI=1S/C59H38S/c1-59(2)53-22-12-11-16-43(53)50-34-55-51(33-54(50)59)52-32-49(42-15-5-10-21-48(42)58(52)60-55)39-26-24-38-31-41(28-25-37(38)29-39)57-46-19-8-6-17-44(46)56(45-18-7-9-20-47(45)57)40-27-23-35-13-3-4-14-36(35)30-40/h3-34H,1-2H3
InChIKeyGSRQBPYXNWDBMI-UHFFFAOYSA-N
MW779.02 g/mol
LogP17.13
Rot. Bonds3

About 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130186116) has the molecular formula C59H38S and a molecular weight of 779.02 g/mol. Its IUPAC name is 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID130186116
Molecular FormulaC59H38S
Molecular Weight779.02 g/mol
Exact Mass778.27
IUPAC Name22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3sc4c5ccccc5c(-c5ccc6cc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)ccc6c5)cc4c3cc21
InChIInChI=1S/C59H38S/c1-59(2)53-22-12-11-16-43(53)50-34-55-51(33-54(50)59)52-32-49(42-15-5-10-21-48(42)58(52)60-55)39-26-24-38-31-41(28-25-37(38)29-39)57-46-19-8-6-17-44(46)56(45-18-7-9-20-47(45)57)40-27-23-35-13-3-4-14-36(35)30-40/h3-34H,1-2H3
InChIKeyGSRQBPYXNWDBMI-UHFFFAOYSA-N
XLogP17.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
CID 130186080
22,22-dimethyl-18-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130189754
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 130189861
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
CID 159858811
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175295
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-[9,9-dimethyl-7-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822351
10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175364
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 167022334
10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123220350

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130186116) is 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2cc3sc4c5ccccc5c(-c5ccc6cc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)ccc6c5)cc4c3cc21.
What is the InChIKey of 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is GSRQBPYXNWDBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38S/c1-59(2)53-22-12-11-16-43(53)50-34-55-51(33-54(50)59)52-32-49(42-15-5-10-21-48(42)58(52)60-55)39-26-24-38-31-41(28-25-37(38)29-39)57-46-19-8-6-17-44(46)56(45-18-7-9-20-47(45)57)40-27-23-35-13-3-4-14-36(35)30-40/h3-34H,1-2H3.
What are the key properties of 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 779.02 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).