4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene

C78H105N — CID 157466122

IUPAC4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(C)cccc21.Cc1ccccc1.Cc1ccccc1-c1ccccc1.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C27H20.C13H11N.C13H12.C7H8.9C2H6/c1-17-9-7-15-23-25(17)19-11-3-5-13-21(19)27(23)22-14-6-4-12-20(22)26-18(2)10-8-16-24(26)27;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-7-5-3-2-4-6-7;9*1-2/h3-16H,1-2H3;2-9H,1H3;2-10H,1H3;2-6H,1H3;9*1-2H3
InChIKeyBUMPTXKPHJGAFR-UHFFFAOYSA-N
MW1056.70 g/mol
LogP24.87
Rot. Bonds1

About 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene

4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene (PubChem CID 157466122) has the molecular formula C78H105N and a molecular weight of 1056.70 g/mol. Its IUPAC name is 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene.

Molecular Properties

Compound Name4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene
PubChem CID157466122
Molecular FormulaC78H105N
Molecular Weight1056.70 g/mol
Exact Mass1055.82
IUPAC Name4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(C)cccc21.Cc1ccccc1.Cc1ccccc1-c1ccccc1.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C27H20.C13H11N.C13H12.C7H8.9C2H6/c1-17-9-7-15-23-25(17)19-11-3-5-13-21(19)27(23)22-14-6-4-12-20(22)26-18(2)10-8-16-24(26)27;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-7-5-3-2-4-6-7;9*1-2/h3-16H,1-2H3;2-9H,1H3;2-10H,1H3;2-6H,1H3;9*1-2H3
InChIKeyBUMPTXKPHJGAFR-UHFFFAOYSA-N
XLogP24.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.70
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-methylcarbazole;9-methyl-3,6-diphenylcarbazole;9-methyl-3-(2-methylphenyl)carbazole;9-methyl-3-(4-methylphenyl)carbazole;9-methyl-3-phenylcarbazole
CID 157294654
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
ethane;4-methyl-9,9-bis(4-methylphenyl)fluorene
CID 144938887
9-methylcarbazole;1-methyl-9,9-diphenylfluorene;2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;toluene;1,9,9-trimethylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 160599586
5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]
CID 121308022
3-(9-methyldibenzofuran-2-yl)-9-phenylcarbazole;1-methyl-4-phenylbenzene;4'-methyl-9,9'-spirobi[fluorene]
CID 145360960
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
4-methyl-9,9-diphenylfluorene
CID 123595050
9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-ylanthracen-1-yl]carbazole
CID 155333687
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
3-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 126538623
3-methyl-9-naphthalen-2-ylcarbazole;3-methyl-9-phenylcarbazole;4'-methyl-9,9'-spirobi[fluorene]
CID 145345825

Frequently Asked Questions

What is the IUPAC name of 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene?
The IUPAC name of 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene (CID 157466122) is 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene.
What is the SMILES notation for 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene?
The canonical SMILES for 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(C)cccc21.Cc1ccccc1.Cc1ccccc1-c1ccccc1.Cn1c2ccccc2c2ccccc21.
What is the InChIKey of 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene?
The InChIKey is BUMPTXKPHJGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.C13H11N.C13H12.C7H8.9C2H6/c1-17-9-7-15-23-25(17)19-11-3-5-13-21(19)27(23)22-14-6-4-12-20(22)26-18(2)10-8-16-24(26)27;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-7-5-3-2-4-6-7;9*1-2/h3-16H,1-2H3;2-9H,1H3;2-10H,1H3;2-6H,1H3;9*1-2H3.
What are the key properties of 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene?
4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene has a molecular weight of 1056.70 g/mol, XLogP of 24.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-dimethyl-9,9'-spirobi[fluorene];ethane;9-methylcarbazole;1-methyl-2-phenylbenzene;toluene is sourced from PubChem (CID 157466122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).