N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline

C46H39N — CID 166714576

IUPACN-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline
SMILESCCc1ccc(-c2ccc(Nc3cccc(C4(c5ccccc5)c5ccccc5C5C=CC=CC54)c3)cc2)cc1-c1ccccc1C
InChIInChI=1S/C46H39N/c1-3-33-24-25-35(30-43(33)40-19-8-7-14-32(40)2)34-26-28-38(29-27-34)47-39-18-13-17-37(31-39)46(36-15-5-4-6-16-36)44-22-11-9-20-41(44)42-21-10-12-23-45(42)46/h4-31,41,44,47H,3H2,1-2H3
InChIKeyCPRNHVOOPQUGJT-UHFFFAOYSA-N
MW605.83 g/mol
LogP11.81
Rot. Bonds7

About N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline

N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline (PubChem CID 166714576) has the molecular formula C46H39N and a molecular weight of 605.83 g/mol. Its IUPAC name is N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline.

Molecular Properties

Compound NameN-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline
PubChem CID166714576
Molecular FormulaC46H39N
Molecular Weight605.83 g/mol
Exact Mass605.31
IUPAC NameN-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline
SMILESCCc1ccc(-c2ccc(Nc3cccc(C4(c5ccccc5)c5ccccc5C5C=CC=CC54)c3)cc2)cc1-c1ccccc1C
InChIInChI=1S/C46H39N/c1-3-33-24-25-35(30-43(33)40-19-8-7-14-32(40)2)34-26-28-38(29-27-34)47-39-18-13-17-37(31-39)46(36-15-5-4-6-16-36)44-22-11-9-20-41(44)42-21-10-12-23-45(42)46/h4-31,41,44,47H,3H2,1-2H3
InChIKeyCPRNHVOOPQUGJT-UHFFFAOYSA-N
XLogP11.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline?
The IUPAC name of N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline (CID 166714576) is N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline.
What is the SMILES notation for N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline?
The canonical SMILES for N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline is CCc1ccc(-c2ccc(Nc3cccc(C4(c5ccccc5)c5ccccc5C5C=CC=CC54)c3)cc2)cc1-c1ccccc1C.
What is the InChIKey of N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline?
The InChIKey is CPRNHVOOPQUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N/c1-3-33-24-25-35(30-43(33)40-19-8-7-14-32(40)2)34-26-28-38(29-27-34)47-39-18-13-17-37(31-39)46(36-15-5-4-6-16-36)44-22-11-9-20-41(44)42-21-10-12-23-45(42)46/h4-31,41,44,47H,3H2,1-2H3.
What are the key properties of N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline?
N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline has a molecular weight of 605.83 g/mol, XLogP of 11.81, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethyl-3-(2-methylphenyl)phenyl]phenyl]-3-(9-phenyl-4a,9a-dihydrofluoren-9-yl)aniline is sourced from PubChem (CID 166714576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).