N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C22H19N — CID 121412737

IUPACN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESc1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C22H19N/c1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22/h1-5,10-15H,6-9H2
InChIKeyBOMVKBCBKOFSKH-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.35
Rot. Bonds3

About N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 121412737) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID121412737
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESc1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C22H19N/c1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22/h1-5,10-15H,6-9H2
InChIKeyBOMVKBCBKOFSKH-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
4-[N-(5,6,7,8-tetrahydronaphthalen-2-yl)anilino]benzaldehyde
CID 19030131
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N-(4-butan-2-ylphenyl)-1-N-(4-tert-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 170087377
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
N,N-diphenyl-9H-fluoren-2-amine
CID 20734444
2-N,7-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
CID 140895854
N-phenyl-N-(4-phenylphenyl)-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-4,5,9,10-tetrahydropyren-2-amine
CID 70991836
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
5-N,5-N,11-N,11-N,13-N,13-N,15-N,15-N-octakis-phenyltricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene-5,11,13,15-tetramine
CID 20767384

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 121412737) is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is c1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.
What is the InChIKey of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is BOMVKBCBKOFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22/h1-5,10-15H,6-9H2.
What are the key properties of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 297.40 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 121412737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).