3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline

C45H34N4 — CID 144775720

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline
SMILESC/C=C\c1c(CC)ccc2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C45H34N4/c1-3-13-40-30(4-2)20-21-34-24-33(22-23-41(34)40)36-26-37(39-25-35-18-11-12-19-42(35)46-29-39)28-38(27-36)45-48-43(31-14-7-5-8-15-31)47-44(49-45)32-16-9-6-10-17-32/h3,5-29H,4H2,1-2H3/b13-3-
InChIKeyODDQZAHRYYERCQ-DXNYSGJVSA-N
MW630.80 g/mol
LogP11.50
Rot. Bonds7

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline (PubChem CID 144775720) has the molecular formula C45H34N4 and a molecular weight of 630.80 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline
PubChem CID144775720
Molecular FormulaC45H34N4
Molecular Weight630.80 g/mol
Exact Mass630.28
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline
SMILESC/C=C\c1c(CC)ccc2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C45H34N4/c1-3-13-40-30(4-2)20-21-34-24-33(22-23-41(34)40)36-26-37(39-25-35-18-11-12-19-42(35)46-29-39)28-38(27-36)45-48-43(31-14-7-5-8-15-31)47-44(49-45)32-16-9-6-10-17-32/h3,5-29H,4H2,1-2H3/b13-3-
InChIKeyODDQZAHRYYERCQ-DXNYSGJVSA-N
XLogP11.50
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline (CID 144775720) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline is C/C=C\c1c(CC)ccc2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline?
The InChIKey is ODDQZAHRYYERCQ-DXNYSGJVSA-N. The full InChI is InChI=1S/C45H34N4/c1-3-13-40-30(4-2)20-21-34-24-33(22-23-41(34)40)36-26-37(39-25-35-18-11-12-19-42(35)46-29-39)28-38(27-36)45-48-43(31-14-7-5-8-15-31)47-44(49-45)32-16-9-6-10-17-32/h3,5-29H,4H2,1-2H3/b13-3-.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline has a molecular weight of 630.80 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline is sourced from PubChem (CID 144775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).