6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C60H42S — CID 163881128

IUPAC6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4sc5ccccc5c4c4ccccc34)cc21
InChIInChI=1S/C60H42S/c1-59(2)49-31-28-38(54-42-20-10-8-18-40(42)53(35-16-6-5-7-17-35)41-19-9-11-21-43(41)54)32-48(49)39-29-26-36(33-50(39)59)37-27-30-46-51(34-37)60(3,4)57-45-23-13-12-22-44(45)55-47-24-14-15-25-52(47)61-58(55)56(46)57/h5-34H,1-4H3
InChIKeyDBRMSXHCCGCHQB-UHFFFAOYSA-N
MW795.06 g/mol
LogP17.13
Rot. Bonds3

About 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 163881128) has the molecular formula C60H42S and a molecular weight of 795.06 g/mol. Its IUPAC name is 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
PubChem CID163881128
Molecular FormulaC60H42S
Molecular Weight795.06 g/mol
Exact Mass794.30
IUPAC Name6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4sc5ccccc5c4c4ccccc34)cc21
InChIInChI=1S/C60H42S/c1-59(2)49-31-28-38(54-42-20-10-8-18-40(42)53(35-16-6-5-7-17-35)41-19-9-11-21-43(41)54)32-48(49)39-29-26-36(33-50(39)59)37-27-30-46-51(34-37)60(3,4)57-45-23-13-12-22-44(45)55-47-24-14-15-25-52(47)61-58(55)56(46)57/h5-34H,1-4H3
InChIKeyDBRMSXHCCGCHQB-UHFFFAOYSA-N
XLogP17.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
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 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212026
24,24-dimethyl-20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130213367
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159143787
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
12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426536
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
20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 163707379
18-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130191050
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[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 130214056
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-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 130213446
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130
7,7,12,12-tetramethyl-9-[3-(10-phenylanthracen-9-yl)phenyl]indeno[1,2-c]fluorene
CID 158411932

Frequently Asked Questions

What is the IUPAC name of 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The IUPAC name of 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 163881128) is 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The canonical SMILES for 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4sc5ccccc5c4c4ccccc34)cc21.
What is the InChIKey of 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The InChIKey is DBRMSXHCCGCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42S/c1-59(2)49-31-28-38(54-42-20-10-8-18-40(42)53(35-16-6-5-7-17-35)41-19-9-11-21-43(41)54)32-48(49)39-29-26-36(33-50(39)59)37-27-30-46-51(34-37)60(3,4)57-45-23-13-12-22-44(45)55-47-24-14-15-25-52(47)61-58(55)56(46)57/h5-34H,1-4H3.
What are the key properties of 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 795.06 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 6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 163881128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).