2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde

C32H31NO3S — CID 144931484

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC=O)N(S(C)=O)Cc2cc(OCc4ccccc4)ccc2-3)cc1
InChIInChI=1S/C32H31NO3S/c1-21-10-12-25(13-11-21)30-23(3)31-29-15-14-27(36-20-24-8-6-5-7-9-24)18-26(29)19-33(37(4)35)32(31)22(2)28(30)16-17-34/h5-15,17-18H,16,19-20H2,1-4H3
InChIKeyFETQRTBBUWWDSO-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.88
Rot. Bonds7

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde (PubChem CID 144931484) has the molecular formula C32H31NO3S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde
PubChem CID144931484
Molecular FormulaC32H31NO3S
Molecular Weight509.67 g/mol
Exact Mass509.20
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC=O)N(S(C)=O)Cc2cc(OCc4ccccc4)ccc2-3)cc1
InChIInChI=1S/C32H31NO3S/c1-21-10-12-25(13-11-21)30-23(3)31-29-15-14-27(36-20-24-8-6-5-7-9-24)18-26(29)19-33(37(4)35)32(31)22(2)28(30)16-17-34/h5-15,17-18H,16,19-20H2,1-4H3
InChIKeyFETQRTBBUWWDSO-UHFFFAOYSA-N
XLogP6.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
2-[2,4-bis(phenylmethoxy)phenyl]acetaldehyde
CID 6709912
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
5,6-dimethyl-2-phenylmethoxyfluoren-9-one
CID 82579583
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
4-(2,6-dimethyl-4-phenylmethoxyphenyl)benzaldehyde
CID 101137305
2-methoxy-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 122641879
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde;phosphoryl trichloride
CID 139438489
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde (CID 144931484) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde is Cc1ccc(-c2c(C)c3c(c(C)c2CC=O)N(S(C)=O)Cc2cc(OCc4ccccc4)ccc2-3)cc1.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde?
The InChIKey is FETQRTBBUWWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3S/c1-21-10-12-25(13-11-21)30-23(3)31-29-15-14-27(36-20-24-8-6-5-7-9-24)18-26(29)19-33(37(4)35)32(31)22(2)28(30)16-17-34/h5-15,17-18H,16,19-20H2,1-4H3.
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde?
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde has a molecular weight of 509.67 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-8-phenylmethoxy-6H-phenanthridin-3-yl]acetaldehyde is sourced from PubChem (CID 144931484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).