2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline

C42H36N4 — CID 144856635

IUPAC2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline
SMILESNc1ccccc1C(NCc1ccc(C2Nc3ccccc3C(c3ccc4ccccc4c3)N2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C42H36N4/c43-38-15-7-5-13-36(38)40(34-23-21-29-9-1-3-11-32(29)25-34)44-27-28-17-19-31(20-18-28)42-45-39-16-8-6-14-37(39)41(46-42)35-24-22-30-10-2-4-12-33(30)26-35/h1-26,40-42,44-46H,27,43H2
InChIKeyPHEDPKAZRNZXKM-UHFFFAOYSA-N
MW596.78 g/mol
LogP9.26
Rot. Bonds7

About 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline

2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline (PubChem CID 144856635) has the molecular formula C42H36N4 and a molecular weight of 596.78 g/mol. Its IUPAC name is 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline.

Molecular Properties

Compound Name2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline
PubChem CID144856635
Molecular FormulaC42H36N4
Molecular Weight596.78 g/mol
Exact Mass596.29
IUPAC Name2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline
SMILESNc1ccccc1C(NCc1ccc(C2Nc3ccccc3C(c3ccc4ccccc4c3)N2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C42H36N4/c43-38-15-7-5-13-36(38)40(34-23-21-29-9-1-3-11-32(29)25-34)44-27-28-17-19-31(20-18-28)42-45-39-16-8-6-14-37(39)41(46-42)35-24-22-30-10-2-4-12-33(30)26-35/h1-26,40-42,44-46H,27,43H2
InChIKeyPHEDPKAZRNZXKM-UHFFFAOYSA-N
XLogP9.26
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline?
The IUPAC name of 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline (CID 144856635) is 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline.
What is the SMILES notation for 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline?
The canonical SMILES for 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline is Nc1ccccc1C(NCc1ccc(C2Nc3ccccc3C(c3ccc4ccccc4c3)N2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline?
The InChIKey is PHEDPKAZRNZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4/c43-38-15-7-5-13-36(38)40(34-23-21-29-9-1-3-11-32(29)25-34)44-27-28-17-19-31(20-18-28)42-45-39-16-8-6-14-37(39)41(46-42)35-24-22-30-10-2-4-12-33(30)26-35/h1-26,40-42,44-46H,27,43H2.
What are the key properties of 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline?
2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline has a molecular weight of 596.78 g/mol, XLogP of 9.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[naphthalen-2-yl-[[4-(4-naphthalen-2-yl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]methylamino]methyl]aniline is sourced from PubChem (CID 144856635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).