22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C59H38S — CID 130189929

IUPAC22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2c1cc1c(sc3ccc4ccccc4c31)c2-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C59H38S/c1-59(2)50-29-14-13-27-48(50)56-51(59)34-49-55-38-20-6-4-17-36(38)30-33-52(55)60-58(49)57(56)47-32-31-46(39-21-7-8-22-40(39)47)54-44-25-11-9-23-42(44)53(43-24-10-12-26-45(43)54)41-28-15-18-35-16-3-5-19-37(35)41/h3-34H,1-2H3
InChIKeyMQAGTCLVFQVZBQ-UHFFFAOYSA-N
MW779.02 g/mol
LogP17.13
Rot. Bonds3

About 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130189929) has the molecular formula C59H38S and a molecular weight of 779.02 g/mol. Its IUPAC name is 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID130189929
Molecular FormulaC59H38S
Molecular Weight779.02 g/mol
Exact Mass778.27
IUPAC Name22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2c1cc1c(sc3ccc4ccccc4c31)c2-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C59H38S/c1-59(2)50-29-14-13-27-48(50)56-51(59)34-49-55-38-20-6-4-17-36(38)30-33-52(55)60-58(49)57(56)47-32-31-46(39-21-7-8-22-40(39)47)54-44-25-11-9-23-42(44)53(43-24-10-12-26-45(43)54)41-28-15-18-35-16-3-5-19-37(35)41/h3-34H,1-2H3
InChIKeyMQAGTCLVFQVZBQ-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-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

9,9-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189917
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189691
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189943
9,9-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189791
16,16-dimethyl-20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9-thiahexacyclo[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 130213403
11-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130190039
21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
3,3-dimethyl-11-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene;3,3-dimethyl-12-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene;9,9-dimethyl-12-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;22,22-dimethyl-14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 159829084
14,14-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130189679
7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene
CID 123322545

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130189929) is 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]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-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2c1cc1c(sc3ccc4ccccc4c31)c2-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2ccccc12.
What is the InChIKey of 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is MQAGTCLVFQVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38S/c1-59(2)50-29-14-13-27-48(50)56-51(59)34-49-55-38-20-6-4-17-36(38)30-33-52(55)60-58(49)57(56)47-32-31-46(39-21-7-8-22-40(39)47)54-44-25-11-9-23-42(44)53(43-24-10-12-26-45(43)54)41-28-15-18-35-16-3-5-19-37(35)41/h3-34H,1-2H3.
What are the key properties of 22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
22,22-dimethyl-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]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-14-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130189929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).