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

C55H36S — CID 130189861

IUPAC9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc1)cc1c2sc2cc3ccccc3cc21
InChIInChI=1S/C55H36S/c1-55(2)48-22-12-11-21-44(48)52-53(55)45(32-47-46-30-37-15-5-6-16-38(37)31-49(46)56-54(47)52)34-24-26-35(27-25-34)50-40-17-7-9-19-42(40)51(43-20-10-8-18-41(43)50)39-28-23-33-13-3-4-14-36(33)29-39/h3-32H,1-2H3
InChIKeyKVKIVFMMXQRBAH-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 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

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 (PubChem CID 130189861) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID130189861
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name9,9-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
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc1)cc1c2sc2cc3ccccc3cc21
InChIInChI=1S/C55H36S/c1-55(2)48-22-12-11-21-44(48)52-53(55)45(32-47-46-30-37-15-5-6-16-38(37)31-49(46)56-54(47)52)34-24-26-35(27-25-34)50-40-17-7-9-19-42(40)51(43-20-10-8-18-41(43)50)39-28-23-33-13-3-4-14-36(33)29-39/h3-32H,1-2H3
InChIKeyKVKIVFMMXQRBAH-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 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 with MolForge

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Related Compounds

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
3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186013
3,3-dimethyl-12-[4-(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;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-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;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene
CID 159292854
14,14-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426120
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
3,3-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)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
CID 130189750
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
11-[6-[(5E,6E)-2,3-bis(ethenyl)-5,6-di(ethylidene)-4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl]naphthalen-2-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213422
9,9-dimethyl-11-(10-phenylanthracen-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
CID 130189693
7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 163434159
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
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c(-c1ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc1)cc1c2sc2cc3ccccc3cc21.
What is the InChIKey of 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?
The InChIKey is KVKIVFMMXQRBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)48-22-12-11-21-44(48)52-53(55)45(32-47-46-30-37-15-5-6-16-38(37)31-49(46)56-54(47)52)34-24-26-35(27-25-34)50-40-17-7-9-19-42(40)51(43-20-10-8-18-41(43)50)39-28-23-33-13-3-4-14-36(33)29-39/h3-32H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130189861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).