14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C55H36S — CID 130189822

IUPAC14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)cc3sc4ccccc4c3c2-c2ccc3ccccc3c21
InChIInChI=1S/C55H36S/c1-55(2)53-38-18-6-4-15-34(38)30-31-45(53)52-51-44-23-11-12-25-47(44)56-48(51)32-46(54(52)55)35-26-28-36(29-27-35)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)39-24-13-16-33-14-3-5-17-37(33)39/h3-32H,1-2H3
InChIKeyYEURAXIVXVAFAV-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 130189822) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
PubChem CID130189822
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)cc3sc4ccccc4c3c2-c2ccc3ccccc3c21
InChIInChI=1S/C55H36S/c1-55(2)53-38-18-6-4-15-34(38)30-31-45(53)52-51-44-23-11-12-25-47(44)56-48(51)32-46(54(52)55)35-26-28-36(29-27-35)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)39-24-13-16-33-14-3-5-17-37(33)39/h3-32H,1-2H3
InChIKeyYEURAXIVXVAFAV-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189452
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
17-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130186398
5-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[c]phenanthrene;11,11-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[a]fluorene;11,11-dimethyl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 158676912
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
25,25-dimethyl-20-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725746
11,11-dimethyl-10-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 140724696
3,3-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]heptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 140761225
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
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
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 130189822) is 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)cc3sc4ccccc4c3c2-c2ccc3ccccc3c21.
What is the InChIKey of 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is YEURAXIVXVAFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)53-38-18-6-4-15-34(38)30-31-45(53)52-51-44-23-11-12-25-47(44)56-48(51)32-46(54(52)55)35-26-28-36(29-27-35)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)39-24-13-16-33-14-3-5-17-37(33)39/h3-32H,1-2H3.
What are the key properties of 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 728.96 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130189822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).