2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]

C61H42 — CID 123740748

IUPAC2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc3C43c4cccc5c6ccccc6c6cccc3c6c45)ccc21
InChIInChI=1S/C61H42/c1-59(2)49-19-9-7-15-41(49)46-31-35(24-28-51(46)59)36-26-30-53-48(33-36)43-27-23-38(37-25-29-52-47(32-37)42-16-8-10-20-50(42)60(52,3)4)34-56(43)61(53)54-21-11-17-44-39-13-5-6-14-40(39)45-18-12-22-55(61)58(45)57(44)54/h5-34H,1-4H3
InChIKeyWBRIIPVRFKLKSM-UHFFFAOYSA-N
MW775.01 g/mol
LogP15.77
Rot. Bonds2

About 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]

2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] (PubChem CID 123740748) has the molecular formula C61H42 and a molecular weight of 775.01 g/mol. Its IUPAC name is 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene].

Molecular Properties

Compound Name2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
PubChem CID123740748
Molecular FormulaC61H42
Molecular Weight775.01 g/mol
Exact Mass774.33
IUPAC Name2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc3C43c4cccc5c6ccccc6c6cccc3c6c45)ccc21
InChIInChI=1S/C61H42/c1-59(2)49-19-9-7-15-41(49)46-31-35(24-28-51(46)59)36-26-30-53-48(33-36)43-27-23-38(37-25-29-52-47(32-37)42-16-8-10-20-50(42)60(52,3)4)34-56(43)61(53)54-21-11-17-44-39-13-5-6-14-40(39)45-18-12-22-55(61)58(45)57(44)54/h5-34H,1-4H3
InChIKeyWBRIIPVRFKLKSM-UHFFFAOYSA-N
XLogP15.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] with MolForge

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Related Compounds

3,6-diphenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
CID 123456115
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]
CID 140724755
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
CID 140720702
CID 140720702
4-(9,9-dimethylfluoren-2-yl)-8,8,13,13-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14,16,18,20(24),21-undecaene
CID 171742930
8'-[3-(3-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-ylphenyl)phenyl]spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]
CID 123626063
2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 170142634
3-(4-phenylphenyl)spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]
CID 164845638
4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;4-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;2,6-diphenyl-4-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyridine
CID 158530956
N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 129259092
2-(9,9-dimethylfluoren-2-yl)-5-triphenylen-1-ylpyrazine
CID 129255138
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?
The IUPAC name of 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] (CID 123740748) is 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene].
What is the SMILES notation for 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?
The canonical SMILES for 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)-c3ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc3C43c4cccc5c6ccccc6c6cccc3c6c45)ccc21.
What is the InChIKey of 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?
The InChIKey is WBRIIPVRFKLKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42/c1-59(2)49-19-9-7-15-41(49)46-31-35(24-28-51(46)59)36-26-30-53-48(33-36)43-27-23-38(37-25-29-52-47(32-37)42-16-8-10-20-50(42)60(52,3)4)34-56(43)61(53)54-21-11-17-44-39-13-5-6-14-40(39)45-18-12-22-55(61)58(45)57(44)54/h5-34H,1-4H3.
What are the key properties of 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]?
2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] has a molecular weight of 775.01 g/mol, XLogP of 15.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene] is sourced from PubChem (CID 123740748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).