N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine

C43H49N — CID 176909438

IUPACN-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2)C(C)(C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc4cccc-3c24)cc1
InChIInChI=1S/C43H49N/c1-40(2,3)29-16-18-32(19-17-29)44-33-20-22-35-36-14-12-13-27-15-21-34(39(38(27)36)43(10,11)37(35)26-33)28-23-30(41(4,5)6)25-31(24-28)42(7,8)9/h12-26,44H,1-11H3
InChIKeyLQFRBLRNHMCFPE-UHFFFAOYSA-N
MW579.87 g/mol
LogP12.45
Rot. Bonds3

About N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine

N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine (PubChem CID 176909438) has the molecular formula C43H49N and a molecular weight of 579.87 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine
PubChem CID176909438
Molecular FormulaC43H49N
Molecular Weight579.87 g/mol
Exact Mass579.39
IUPAC NameN-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2)C(C)(C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc4cccc-3c24)cc1
InChIInChI=1S/C43H49N/c1-40(2,3)29-16-18-32(19-17-29)44-33-20-22-35-36-14-12-13-27-15-21-34(39(38(27)36)43(10,11)37(35)26-33)28-23-30(41(4,5)6)25-31(24-28)42(7,8)9/h12-26,44H,1-11H3
InChIKeyLQFRBLRNHMCFPE-UHFFFAOYSA-N
XLogP12.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6,8-ditert-butyl-N-(6,8-ditert-butyl-9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 178120432
N-(4-tert-butylphenyl)naphthalen-2-amine;9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine;N-naphthalen-2-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 162082331
N-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146432361
9,9-bis(4-tert-butylphenyl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 177114050
9,9-dimethyl-N-[4-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenyl]fluoren-2-amine
CID 177113997
N-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360823
9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58453890
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 70891334
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157367101
N-[4-[4-[3-[(9,9-dimethylfluoren-2-yl)amino]-2,3-dimethylbutan-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 174318657
4-tert-butyl-N-(4-tert-butylphenyl)aniline;4-tert-butyl-N-(4-methoxyphenyl)aniline;N-(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine;N-(4-methoxyphenyl)-9,9-diphenylfluoren-2-amine;N-(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 161077645
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine?
The IUPAC name of N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine (CID 176909438) is N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine is CC(C)(C)c1ccc(Nc2ccc3c(c2)C(C)(C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc4cccc-3c24)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine?
The InChIKey is LQFRBLRNHMCFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N/c1-40(2,3)29-16-18-32(19-17-29)44-33-20-22-35-36-14-12-13-27-15-21-34(39(38(27)36)43(10,11)37(35)26-33)28-23-30(41(4,5)6)25-31(24-28)42(7,8)9/h12-26,44H,1-11H3.
What are the key properties of N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine?
N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine has a molecular weight of 579.87 g/mol, XLogP of 12.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-7,7-dimethylbenzo[a]phenalen-9-amine is sourced from PubChem (CID 176909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).