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

C59H38S — CID 130213397

IUPAC9,9-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
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc34)ccc2-c2c1ccc1cc3c(cc21)sc1ccccc13
InChIInChI=1S/C59H38S/c1-59(2)52-31-27-36-32-51-42-19-11-12-25-54(42)60-55(51)34-50(36)58(52)49-28-26-37(33-53(49)59)39-29-30-48(41-18-6-5-17-40(39)41)57-46-22-9-7-20-44(46)56(45-21-8-10-23-47(45)57)43-24-13-15-35-14-3-4-16-38(35)43/h3-34H,1-2H3
InChIKeyDHFNCSRUFRVDSK-UHFFFAOYSA-N
MW779.02 g/mol
LogP17.13
Rot. Bonds3

About 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

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 (PubChem CID 130213397) has the molecular formula C59H38S and a molecular weight of 779.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID130213397
Molecular FormulaC59H38S
Molecular Weight779.02 g/mol
Exact Mass778.27
IUPAC Name9,9-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
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc34)ccc2-c2c1ccc1cc3c(cc21)sc1ccccc13
InChIInChI=1S/C59H38S/c1-59(2)52-31-27-36-32-51-42-19-11-12-25-54(42)60-55(51)34-50(36)58(52)49-28-26-37(33-53(49)59)39-29-30-48(41-18-6-5-17-40(39)41)57-46-22-9-7-20-44(46)56(45-21-8-10-23-47(45)57)43-24-13-15-35-14-3-4-16-38(35)43/h3-34H,1-2H3
InChIKeyDHFNCSRUFRVDSK-UHFFFAOYSA-N
XLogP17.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 517.13
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-[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 with MolForge

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Related Compounds

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
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
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
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
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
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
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
7,7-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]benzo[c]fluorene
CID 162108873
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
4-dibenzothiophen-2-yl-2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779895
14,14-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-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 130189923

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc34)ccc2-c2c1ccc1cc3c(cc21)sc1ccccc13.
What is the InChIKey of 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?
The InChIKey is DHFNCSRUFRVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38S/c1-59(2)52-31-27-36-32-51-42-19-11-12-25-54(42)60-55(51)34-50(36)58(52)49-28-26-37(33-53(49)59)39-29-30-48(41-18-6-5-17-40(39)41)57-46-22-9-7-20-44(46)56(45-21-8-10-23-47(45)57)43-24-13-15-35-14-3-4-16-38(35)43/h3-34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 779.02 g/mol, XLogP of 17.13, 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-[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 is sourced from PubChem (CID 130213397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).