N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline

C30H27N — CID 177100651

IUPACN-tert-butyl-4-phenanthren-9-yl-N-phenylaniline
SMILESCC(C)(C)N(c1ccccc1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H27N/c1-30(2,3)31(24-12-5-4-6-13-24)25-19-17-22(18-20-25)29-21-23-11-7-8-14-26(23)27-15-9-10-16-28(27)29/h4-21H,1-3H3
InChIKeyKMATWRQEYSMAAA-UHFFFAOYSA-N
MW401.55 g/mol
LogP8.60
Rot. Bonds3

About N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline

N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline (PubChem CID 177100651) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline.

Molecular Properties

Compound NameN-tert-butyl-4-phenanthren-9-yl-N-phenylaniline
PubChem CID177100651
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC NameN-tert-butyl-4-phenanthren-9-yl-N-phenylaniline
SMILESCC(C)(C)N(c1ccccc1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H27N/c1-30(2,3)31(24-12-5-4-6-13-24)25-19-17-22(18-20-25)29-21-23-11-7-8-14-26(23)27-15-9-10-16-28(27)29/h4-21H,1-3H3
InChIKeyKMATWRQEYSMAAA-UHFFFAOYSA-N
XLogP8.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N-tert-butyl-3-naphthalen-1-yl-N-phenylaniline
CID 177100605
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 176757426
9-(4-iodophenyl)phenanthrene
CID 89083753
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
CID 177100465
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 163547627
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline?
The IUPAC name of N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline (CID 177100651) is N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline.
What is the SMILES notation for N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline?
The canonical SMILES for N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline is CC(C)(C)N(c1ccccc1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline?
The InChIKey is KMATWRQEYSMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-30(2,3)31(24-12-5-4-6-13-24)25-19-17-22(18-20-25)29-21-23-11-7-8-14-26(23)27-15-9-10-16-28(27)29/h4-21H,1-3H3.
What are the key properties of N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline?
N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline has a molecular weight of 401.55 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-phenanthren-9-yl-N-phenylaniline is sourced from PubChem (CID 177100651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).