bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene

C102H114O — CID 160877031

IUPACbis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene
SMILESCC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13
InChIInChI=1S/C27H32.C25H26O.2C25H28/c1-25(2,3)17-12-13-18-19-10-9-11-20-21(26(4,5)6)14-15-22(24(19)20)27(7,8)23(18)16-17;1-24(2,3)15-10-11-16-17-8-7-9-18-21(25(4,5)6)13-12-19(22(17)18)23(26)20(16)14-15;2*1-24(2,3)18-11-12-19-17(15-18)14-16-10-13-22(25(4,5)6)21-9-7-8-20(19)23(16)21/h9-16H,1-8H3;7-14H,1-6H3;2*7-13,15H,14H2,1-6H3
InChIKeySMNKZXOEBZVVQG-UHFFFAOYSA-N
MW1356.03 g/mol
LogP28.40
Rot. Bonds

About bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene

bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene (PubChem CID 160877031) has the molecular formula C102H114O and a molecular weight of 1356.03 g/mol. Its IUPAC name is bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene.

Molecular Properties

Compound Namebis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene
PubChem CID160877031
Molecular FormulaC102H114O
Molecular Weight1356.03 g/mol
Exact Mass1354.89
IUPAC Namebis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene
SMILESCC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13
InChIInChI=1S/C27H32.C25H26O.2C25H28/c1-25(2,3)17-12-13-18-19-10-9-11-20-21(26(4,5)6)14-15-22(24(19)20)27(7,8)23(18)16-17;1-24(2,3)15-10-11-16-17-8-7-9-18-21(25(4,5)6)13-12-19(22(17)18)23(26)20(16)14-15;2*1-24(2,3)18-11-12-19-17(15-18)14-16-10-13-22(25(4,5)6)21-9-7-8-20(19)23(16)21/h9-16H,1-8H3;7-14H,1-6H3;2*7-13,15H,14H2,1-6H3
InChIKeySMNKZXOEBZVVQG-UHFFFAOYSA-N
XLogP28.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.03
LogP ≤ 528.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-7,7-dimethylbenzo[c]fluorene;9-tert-butyl-7,7-dimethylbenzo[c]fluorene;10-tert-butyl-7,7-dimethylbenzo[c]fluorene;3-tert-butylfluoranthene;3-tert-butylperylene;2-tert-butyltriphenylene
CID 165102581
9-tert-butyl-3-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]fluoranthene
CID 123539490
3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane
CID 158656457
8,8-dimethyl-5-(trifluoromethyl)hexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002165
1,5-ditert-butyl-9,9-dimethylfluorene;1,6-ditert-butyl-9,9-dimethylfluorene;1,7-ditert-butyl-9,9-dimethylfluorene;1,8-ditert-butyl-9,9-dimethylfluorene;2,5-ditert-butyl-9,9-dimethylfluorene
CID 158121103
7-tert-butyl-N-[2-(6-tert-butyldibenzothiophen-4-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174315922
1,4,6-tritert-butyl-9,9-dimethylfluorene
CID 168803063
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
1-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9-dimethylfluorene;3-tert-butyl-9,9-dimethylfluorene;4-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9'-spirobi[fluorene];3-tert-butyl-9,9'-spirobi[fluorene];4-tert-butyl-9,9'-spirobi[fluorene]
CID 165098944
1,7-ditert-butyl-9,9-dimethylfluorene;1,8-ditert-butyl-9,9-dimethylfluorene;2,6-ditert-butyl-9,9-dimethylfluorene;2,7-ditert-butyl-9,9-dimethylfluorene;3,6-ditert-butyl-9,9-dimethylfluorene;2,5-ditert-butylphenanthrene;2,6-ditert-butylphenanthrene;2,9-ditert-butylphenanthrene;3,9-ditert-butylphenanthrene
CID 159615865
5-tert-butyl-N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174308725
3-(2,7-ditert-butyl-9,9-dimethyl-8,8a-dihydrofluoren-4-yl)-8-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)fluoranthene
CID 144730340

Frequently Asked Questions

What is the IUPAC name of bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene?
The IUPAC name of bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene (CID 160877031) is bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene.
What is the SMILES notation for bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene?
The canonical SMILES for bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene is CC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13.CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)c3cccc-2c13.
What is the InChIKey of bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene?
The InChIKey is SMNKZXOEBZVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32.C25H26O.2C25H28/c1-25(2,3)17-12-13-18-19-10-9-11-20-21(26(4,5)6)14-15-22(24(19)20)27(7,8)23(18)16-17;1-24(2,3)15-10-11-16-17-8-7-9-18-21(25(4,5)6)13-12-19(22(17)18)23(26)20(16)14-15;2*1-24(2,3)18-11-12-19-17(15-18)14-16-10-13-22(25(4,5)6)21-9-7-8-20(19)23(16)21/h9-16H,1-8H3;7-14H,1-6H3;2*7-13,15H,14H2,1-6H3.
What are the key properties of bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene?
bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene has a molecular weight of 1356.03 g/mol, XLogP of 28.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,9-ditert-butyl-7H-benzo[a]phenalene);4,9-ditert-butylbenzo[a]phenalen-7-one;4,9-ditert-butyl-7,7-dimethylbenzo[a]phenalene is sourced from PubChem (CID 160877031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).