4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde

C35H37NO2 — CID 138392492

IUPAC4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(C=O)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C35H37NO2/c1-23(2)29-19-33(24(3)4)35(34(20-29)25(5)6)28-11-17-32(18-12-28)36(30-13-7-26(21-37)8-14-30)31-15-9-27(22-38)10-16-31/h7-25H,1-6H3
InChIKeyNLUVERLRFQUCPG-UHFFFAOYSA-N
MW503.69 g/mol
LogP9.82
Rot. Bonds9

About 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde

4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde (PubChem CID 138392492) has the molecular formula C35H37NO2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde.

Molecular Properties

Compound Name4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde
PubChem CID138392492
Molecular FormulaC35H37NO2
Molecular Weight503.69 g/mol
Exact Mass503.28
IUPAC Name4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(C=O)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C35H37NO2/c1-23(2)29-19-33(24(3)4)35(34(20-29)25(5)6)28-11-17-32(18-12-28)36(30-13-7-26(21-37)8-14-30)31-15-9-27(22-38)10-16-31/h7-25H,1-6H3
InChIKeyNLUVERLRFQUCPG-UHFFFAOYSA-N
XLogP9.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde?
The IUPAC name of 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde (CID 138392492) is 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde.
What is the SMILES notation for 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde?
The canonical SMILES for 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde is CC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(C=O)cc3)cc2)c(C(C)C)c1.
What is the InChIKey of 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde?
The InChIKey is NLUVERLRFQUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO2/c1-23(2)29-19-33(24(3)4)35(34(20-29)25(5)6)28-11-17-32(18-12-28)36(30-13-7-26(21-37)8-14-30)31-15-9-27(22-38)10-16-31/h7-25H,1-6H3.
What are the key properties of 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde?
4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde has a molecular weight of 503.69 g/mol, XLogP of 9.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino)benzaldehyde is sourced from PubChem (CID 138392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).