3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline

C60H48N2 — CID 159776834

IUPAC3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline
SMILESCc1ccc(Nc2cccc(-c3ccc4c(c3)CC4)c2)cc1.Cc1ccc2c3ccc(-c4ccc(Nc5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3c3ccccc3c2c1
InChIInChI=1S/C39H29N.C21H19N/c1-25-9-19-36-37-20-16-31(24-39(37)35-8-3-2-7-34(35)38(36)21-25)27-14-17-32(18-15-27)40-33-6-4-5-28(23-33)30-13-11-26-10-12-29(26)22-30;1-15-5-11-20(12-6-15)22-21-4-2-3-17(14-21)19-10-8-16-7-9-18(16)13-19/h2-9,11,13-24,40H,10,12H2,1H3;2-6,8,10-14,22H,7,9H2,1H3
InChIKeyNGVUBTYDNWFIMA-UHFFFAOYSA-N
MW797.06 g/mol
LogP16.14
Rot. Bonds7

About 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline (PubChem CID 159776834) has the molecular formula C60H48N2 and a molecular weight of 797.06 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline.

Molecular Properties

Compound Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline
PubChem CID159776834
Molecular FormulaC60H48N2
Molecular Weight797.06 g/mol
Exact Mass796.38
IUPAC Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline
SMILESCc1ccc(Nc2cccc(-c3ccc4c(c3)CC4)c2)cc1.Cc1ccc2c3ccc(-c4ccc(Nc5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3c3ccccc3c2c1
InChIInChI=1S/C39H29N.C21H19N/c1-25-9-19-36-37-20-16-31(24-39(37)35-8-3-2-7-34(35)38(36)21-25)27-14-17-32(18-15-27)40-33-6-4-5-28(23-33)30-13-11-26-10-12-29(26)22-30;1-15-5-11-20(12-6-15)22-21-4-2-3-17(14-21)19-10-8-16-7-9-18(16)13-19/h2-9,11,13-24,40H,10,12H2,1H3;2-6,8,10-14,22H,7,9H2,1H3
InChIKeyNGVUBTYDNWFIMA-UHFFFAOYSA-N
XLogP16.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 516.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline?
The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline (CID 159776834) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline.
What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline?
The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline is Cc1ccc(Nc2cccc(-c3ccc4c(c3)CC4)c2)cc1.Cc1ccc2c3ccc(-c4ccc(Nc5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3c3ccccc3c2c1.
What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline?
The InChIKey is NGVUBTYDNWFIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N.C21H19N/c1-25-9-19-36-37-20-16-31(24-39(37)35-8-3-2-7-34(35)38(36)21-25)27-14-17-32(18-15-27)40-33-6-4-5-28(23-33)30-13-11-26-10-12-29(26)22-30;1-15-5-11-20(12-6-15)22-21-4-2-3-17(14-21)19-10-8-16-7-9-18(16)13-19/h2-9,11,13-24,40H,10,12H2,1H3;2-6,8,10-14,22H,7,9H2,1H3.
What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline?
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline has a molecular weight of 797.06 g/mol, XLogP of 16.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(4-methylphenyl)aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(7-methyltriphenylen-2-yl)phenyl]aniline is sourced from PubChem (CID 159776834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).