9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene

C55H36S — CID 130226253

IUPAC9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc(-c6ccccc6)cc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C55H36S/c1-55(2)48-29-28-46-44(26-27-45-39-14-10-11-19-50(39)56-54(45)46)53(48)47-25-24-37(32-49(47)55)52-42-17-8-6-15-40(42)51(41-16-7-9-18-43(41)52)36-23-21-34-20-22-35(30-38(34)31-36)33-12-4-3-5-13-33/h3-32H,1-2H3
InChIKeyAYUTWXBOTGOKPJ-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene

9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene (PubChem CID 130226253) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
PubChem CID130226253
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc(-c6ccccc6)cc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2c3ccccc3sc12
InChIInChI=1S/C55H36S/c1-55(2)48-29-28-46-44(26-27-45-39-14-10-11-19-50(39)56-54(45)46)53(48)47-25-24-37(32-49(47)55)52-42-17-8-6-15-40(42)51(41-16-7-9-18-43(41)52)36-23-21-34-20-22-35(30-38(34)31-36)33-12-4-3-5-13-33/h3-32H,1-2H3
InChIKeyAYUTWXBOTGOKPJ-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-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130226413
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212092
23,23-dimethyl-19-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 164704393
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
7,7-dimethyl-9-naphthalen-2-yl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 163838484
6-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130213484
12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426536
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
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
9-[3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)phenyl]-3,6-diphenylcarbazole
CID 118098909
23,23-dimethyl-19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 167022397

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene?
The IUPAC name of 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene (CID 130226253) is 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene?
The canonical SMILES for 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccc(-c6ccccc6)cc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2c3ccccc3sc12.
What is the InChIKey of 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene?
The InChIKey is AYUTWXBOTGOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)48-29-28-46-44(26-27-45-39-14-10-11-19-50(39)56-54(45)46)53(48)47-25-24-37(32-49(47)55)52-42-17-8-6-15-40(42)51(41-16-7-9-18-43(41)52)36-23-21-34-20-22-35(30-38(34)31-36)33-12-4-3-5-13-33/h3-32H,1-2H3.
What are the key properties of 9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene?
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-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-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).