16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene

C59H40S — CID 163601127

IUPAC16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene
SMILESCC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3c4c(ccc3cc21)C1C=CC=CC1S4
InChIInChI=1S/C59H40S/c1-59(2)53-29-27-39(32-51(53)52-34-50-40(33-54(52)59)26-28-49-43-15-9-10-21-55(43)60-58(49)50)37-22-23-38-31-41(25-24-36(38)30-37)56-45-16-5-7-18-47(45)57(48-19-8-6-17-46(48)56)44-20-11-13-35-12-3-4-14-42(35)44/h3-34,43,55H,1-2H3
InChIKeyCPYPVIPNYIGLRQ-UHFFFAOYSA-N
MW781.04 g/mol
LogP16.44
Rot. Bonds3

About 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene

16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene (PubChem CID 163601127) has the molecular formula C59H40S and a molecular weight of 781.04 g/mol. Its IUPAC name is 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene.

Molecular Properties

Compound Name16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene
PubChem CID163601127
Molecular FormulaC59H40S
Molecular Weight781.04 g/mol
Exact Mass780.29
IUPAC Name16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene
SMILESCC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3c4c(ccc3cc21)C1C=CC=CC1S4
InChIInChI=1S/C59H40S/c1-59(2)53-29-27-39(32-51(53)52-34-50-40(33-54(52)59)26-28-49-43-15-9-10-21-55(43)60-58(49)50)37-22-23-38-31-41(25-24-36(38)30-37)56-45-16-5-7-18-47(45)57(48-19-8-6-17-46(48)56)44-20-11-13-35-12-3-4-14-42(35)44/h3-34,43,55H,1-2H3
InChIKeyCPYPVIPNYIGLRQ-UHFFFAOYSA-N
XLogP16.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene with MolForge

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Related Compounds

3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
11,11-dimethyl-3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724986
11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
CID 140724201
11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130213425
11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 159335184
11,11-dimethyl-3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 158758493
11,11-dimethyl-2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-8-[3-(10-phenylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 159897883
11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 163527992
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

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene?
The IUPAC name of 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene (CID 163601127) is 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene.
What is the SMILES notation for 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene?
The canonical SMILES for 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene is CC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3c4c(ccc3cc21)C1C=CC=CC1S4.
What is the InChIKey of 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene?
The InChIKey is CPYPVIPNYIGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40S/c1-59(2)53-29-27-39(32-51(53)52-34-50-40(33-54(52)59)26-28-49-43-15-9-10-21-55(43)60-58(49)50)37-22-23-38-31-41(25-24-36(38)30-37)56-45-16-5-7-18-47(45)57(48-19-8-6-17-46(48)56)44-20-11-13-35-12-3-4-14-42(35)44/h3-34,43,55H,1-2H3.
What are the key properties of 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene?
16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene has a molecular weight of 781.04 g/mol, XLogP of 16.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-20-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),5,7,11,13,15(23),17(22),18,20-decaene is sourced from PubChem (CID 163601127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).