4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene

C78H58 — CID 59845214

IUPAC4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc6c(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc7c6c5c4c3-7)cc21
InChIInChI=1S/C78H58/c1-75(2)63-21-13-9-17-48(63)52-29-25-43(37-67(52)75)47-33-36-58-71-61(46-28-32-55-51-20-12-16-24-66(51)78(7,8)70(55)40-46)41-59(44-26-30-53-49-18-10-14-22-64(49)76(3,4)68(53)38-44)56-34-35-57-60(42-62(47)72(58)74(57)73(56)71)45-27-31-54-50-19-11-15-23-65(50)77(5,6)69(54)39-45/h9-42H,1-8H3
InChIKeyLRCGODBSBMRPED-UHFFFAOYSA-N
MW995.32 g/mol
LogP21.02
Rot. Bonds4

About 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene

4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene (PubChem CID 59845214) has the molecular formula C78H58 and a molecular weight of 995.32 g/mol. Its IUPAC name is 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene.

Molecular Properties

Compound Name4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene
PubChem CID59845214
Molecular FormulaC78H58
Molecular Weight995.32 g/mol
Exact Mass994.45
IUPAC Name4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc6c(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc7c6c5c4c3-7)cc21
InChIInChI=1S/C78H58/c1-75(2)63-21-13-9-17-48(63)52-29-25-43(37-67(52)75)47-33-36-58-71-61(46-28-32-55-51-20-12-16-24-66(51)78(7,8)70(55)40-46)41-59(44-26-30-53-49-18-10-14-22-64(49)76(3,4)68(53)38-44)56-34-35-57-60(42-62(47)72(58)74(57)73(56)71)45-27-31-54-50-19-11-15-23-65(50)77(5,6)69(54)39-45/h9-42H,1-8H3
InChIKeyLRCGODBSBMRPED-UHFFFAOYSA-N
XLogP21.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.32
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene with MolForge

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Related Compounds

2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
CID 88981001
3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58250850
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479671
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
7,15-bis(9,9-dimethylfluoren-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 118145607
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161

Frequently Asked Questions

What is the IUPAC name of 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene?
The IUPAC name of 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene (CID 59845214) is 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene.
What is the SMILES notation for 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene?
The canonical SMILES for 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc6c(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc7c6c5c4c3-7)cc21.
What is the InChIKey of 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene?
The InChIKey is LRCGODBSBMRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58/c1-75(2)63-21-13-9-17-48(63)52-29-25-43(37-67(52)75)47-33-36-58-71-61(46-28-32-55-51-20-12-16-24-66(51)78(7,8)70(55)40-46)41-59(44-26-30-53-49-18-10-14-22-64(49)76(3,4)68(53)38-44)56-34-35-57-60(42-62(47)72(58)74(57)73(56)71)45-27-31-54-50-19-11-15-23-65(50)77(5,6)69(54)39-45/h9-42H,1-8H3.
What are the key properties of 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene?
4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene has a molecular weight of 995.32 g/mol, XLogP of 21.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene is sourced from PubChem (CID 59845214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).