3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C55H36S — CID 130213358

IUPAC3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14
InChIInChI=1S/C55H36S/c1-55(2)49-29-25-34(30-47(49)45-26-24-35-31-48-39-18-12-13-23-50(39)56-51(48)32-46(35)54(45)55)36-27-28-44(38-17-7-6-16-37(36)38)53-42-21-10-8-19-40(42)52(33-14-4-3-5-15-33)41-20-9-11-22-43(41)53/h3-32H,1-2H3
InChIKeyPYSKRPKXWIRORK-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130213358) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID130213358
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14
InChIInChI=1S/C55H36S/c1-55(2)49-29-25-34(30-47(49)45-26-24-35-31-48-39-18-12-13-23-50(39)56-51(48)32-46(35)54(45)55)36-27-28-44(38-17-7-6-16-37(36)38)53-42-21-10-8-19-40(42)52(33-14-4-3-5-15-33)41-20-9-11-22-43(41)53/h3-32H,1-2H3
InChIKeyPYSKRPKXWIRORK-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 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

15,15-dimethyl-19-[4-(10-phenylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130212177
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130213397
3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 164704366
22,22-dimethyl-18-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 164704374
20-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-16,16-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163604832
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
3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189512
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
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-[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
9-(9,9-dimethylfluoren-3-yl)-10-(4-naphthalen-1-ylphenyl)anthracene;9-(9,9-dimethylfluoren-3-yl)-10-(4-naphthalen-2-ylphenyl)anthracene;9-(9,9-dimethylfluoren-3-yl)-10-(4-phenylphenyl)anthracene;2-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 164995023

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130213358) is 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14.
What is the InChIKey of 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is PYSKRPKXWIRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)49-29-25-34(30-47(49)45-26-24-35-31-48-39-18-12-13-23-50(39)56-51(48)32-46(35)54(45)55)36-27-28-44(38-17-7-6-16-37(36)38)53-42-21-10-8-19-40(42)52(33-14-4-3-5-15-33)41-20-9-11-22-43(41)53/h3-32H,1-2H3.
What are the key properties of 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-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 3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130213358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).