3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene

C55H38S — CID 167022735

IUPAC3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
SMILESCC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)C=C2c2ccc3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C55H38S/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-51-48(32-46(36)54(45)55)39-18-9-10-24-50(39)56-51)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-25,27-32,35H,26H2,1-2H3
InChIKeySIBUIXKNFQTFNN-UHFFFAOYSA-N
MW730.98 g/mol
LogP15.79
Rot. Bonds3

About 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene

3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene (PubChem CID 167022735) has the molecular formula C55H38S and a molecular weight of 730.98 g/mol. Its IUPAC name is 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene.

Molecular Properties

Compound Name3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
PubChem CID167022735
Molecular FormulaC55H38S
Molecular Weight730.98 g/mol
Exact Mass730.27
IUPAC Name3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
SMILESCC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)C=C2c2ccc3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C55H38S/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-51-48(32-46(36)54(45)55)39-18-9-10-24-50(39)56-51)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-25,27-32,35H,26H2,1-2H3
InChIKeySIBUIXKNFQTFNN-UHFFFAOYSA-N
XLogP15.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 515.79
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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene
CID 163559245
16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene
CID 163803681
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
CID 163899907
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130212205
7-[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(9),5,7,12,14,16,18-nonaene
CID 122426841
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-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
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
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
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
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The IUPAC name of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene (CID 167022735) is 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene.
What is the SMILES notation for 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The canonical SMILES for 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene is CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)C=C2c2ccc3cc4sc5ccccc5c4cc3c21.
What is the InChIKey of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The InChIKey is SIBUIXKNFQTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38S/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-51-48(32-46(36)54(45)55)39-18-9-10-24-50(39)56-51)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-25,27-32,35H,26H2,1-2H3.
What are the key properties of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene has a molecular weight of 730.98 g/mol, XLogP of 15.79, 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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 167022735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).