3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene

C63H56 — CID 90753880

IUPAC3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene
SMILESCC1(C)C2=C(C=CC(C3=CC4c5cc(C6=CC=C7c8ccccc8C(C)(C)C7C6)ccc5C(C5C=CC6=C(C5)C(C)(C)c5ccccc56)=CC4c4ccccc43)C2)c2ccccc21
InChIInChI=1S/C63H56/c1-61(2)55-20-12-9-17-44(55)47-28-24-38(32-58(47)61)37-23-27-43-51(40-26-30-49-46-19-11-14-22-57(46)63(5,6)60(49)34-40)35-53-42-16-8-7-15-41(42)50(36-54(53)52(43)31-37)39-25-29-48-45-18-10-13-21-56(45)62(3,4)59(48)33-39/h7-31,35-36,39-40,53-54,58H,32-34H2,1-6H3
InChIKeyMQKMIHDDEASRAZ-UHFFFAOYSA-N
MW813.14 g/mol
LogP15.77
Rot. Bonds3

About 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene

3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene (PubChem CID 90753880) has the molecular formula C63H56 and a molecular weight of 813.14 g/mol. Its IUPAC name is 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene.

Molecular Properties

Compound Name3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene
PubChem CID90753880
Molecular FormulaC63H56
Molecular Weight813.14 g/mol
Exact Mass812.44
IUPAC Name3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene
SMILESCC1(C)C2=C(C=CC(C3=CC4c5cc(C6=CC=C7c8ccccc8C(C)(C)C7C6)ccc5C(C5C=CC6=C(C5)C(C)(C)c5ccccc56)=CC4c4ccccc43)C2)c2ccccc21
InChIInChI=1S/C63H56/c1-61(2)55-20-12-9-17-44(55)47-28-24-38(32-58(47)61)37-23-27-43-51(40-26-30-49-46-19-11-14-22-57(46)63(5,6)60(49)34-40)35-53-42-16-8-7-15-41(42)50(36-54(53)52(43)31-37)39-25-29-48-45-18-10-13-21-56(45)62(3,4)59(48)33-39/h7-31,35-36,39-40,53-54,58H,32-34H2,1-6H3
InChIKeyMQKMIHDDEASRAZ-UHFFFAOYSA-N
XLogP15.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.14
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene with MolForge

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Related Compounds

3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene
CID 91310501
2-(4a,8a-dihydronaphthalen-1-yl)-9,9-dimethyl-1,9a-dihydrofluorene
CID 123963196
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
8-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,10,10a-tetrahydropyrene
CID 123924122
6-(1,2-dihydronaphthalen-1-yl)-8-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-12-(1,2,5,6-tetrahydronaphthalen-1-yl)-1,9,10,12a-tetrahydrochrysene
CID 90732347
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene
CID 70994385
2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 70994381
N-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-N-[3-[4-[7-[4-[3-(N-(9,9-dimethylfluoren-2-yl)-3,5-diphenylanilino)phenyl]phenyl]-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 89356006
N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132657
(9aS)-2-bromo-7-iodo-9,9-dimethyl-1,9a-dihydrofluorene
CID 90148514
2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 90774554

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene?
The IUPAC name of 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene (CID 90753880) is 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene.
What is the SMILES notation for 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene?
The canonical SMILES for 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene is CC1(C)C2=C(C=CC(C3=CC4c5cc(C6=CC=C7c8ccccc8C(C)(C)C7C6)ccc5C(C5C=CC6=C(C5)C(C)(C)c5ccccc56)=CC4c4ccccc43)C2)c2ccccc21.
What is the InChIKey of 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene?
The InChIKey is MQKMIHDDEASRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56/c1-61(2)55-20-12-9-17-44(55)47-28-24-38(32-58(47)61)37-23-27-43-51(40-26-30-49-46-19-11-14-22-57(46)63(5,6)60(49)34-40)35-53-42-16-8-7-15-41(42)50(36-54(53)52(43)31-37)39-25-29-48-45-18-10-13-21-56(45)62(3,4)59(48)33-39/h7-31,35-36,39-40,53-54,58H,32-34H2,1-6H3.
What are the key properties of 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene?
3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene has a molecular weight of 813.14 g/mol, XLogP of 15.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene is sourced from PubChem (CID 90753880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).