N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline

C44H31N3 — CID 142397111

IUPACN-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline
SMILESC1=CC(Nc2cccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c2)=C(c2cc3ccccc3cc2-n2[nH]c3ccccc32)CC1
InChIInChI=1S/C44H31N3/c1-2-12-29-27-43(47-42-22-8-7-21-41(42)46-47)39(26-28(29)11-1)35-17-5-6-20-40(35)45-31-14-9-13-30(25-31)32-23-24-38-34-16-4-3-15-33(34)37-19-10-18-36(32)44(37)38/h1-4,6-16,18-27,45-46H,5,17H2
InChIKeyYOWRUEHXFIDZSL-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.75
Rot. Bonds5

About N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline

N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline (PubChem CID 142397111) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline.

Molecular Properties

Compound NameN-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline
PubChem CID142397111
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC NameN-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline
SMILESC1=CC(Nc2cccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c2)=C(c2cc3ccccc3cc2-n2[nH]c3ccccc32)CC1
InChIInChI=1S/C44H31N3/c1-2-12-29-27-43(47-42-22-8-7-21-41(42)46-47)39(26-28(29)11-1)35-17-5-6-20-40(35)45-31-14-9-13-30(25-31)32-23-24-38-34-16-4-3-15-33(34)37-19-10-18-36(32)44(37)38/h1-4,6-16,18-27,45-46H,5,17H2
InChIKeyYOWRUEHXFIDZSL-UHFFFAOYSA-N
XLogP11.75
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline?
The IUPAC name of N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline (CID 142397111) is N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline.
What is the SMILES notation for N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline?
The canonical SMILES for N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline is C1=CC(Nc2cccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c2)=C(c2cc3ccccc3cc2-n2[nH]c3ccccc32)CC1.
What is the InChIKey of N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline?
The InChIKey is YOWRUEHXFIDZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-2-12-29-27-43(47-42-22-8-7-21-41(42)46-47)39(26-28(29)11-1)35-17-5-6-20-40(35)45-31-14-9-13-30(25-31)32-23-24-38-34-16-4-3-15-33(34)37-19-10-18-36(32)44(37)38/h1-4,6-16,18-27,45-46H,5,17H2.
What are the key properties of N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline?
N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline has a molecular weight of 601.75 g/mol, XLogP of 11.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-3-fluoranthen-3-ylaniline is sourced from PubChem (CID 142397111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).