4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine

C31H21NO2 — CID 164802783

IUPAC4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine
SMILESCc1cccc2oc3c(-c4ccnc(-c5ccccc5)c4)c4c(cc3c12)oc1cccc(C)c14
InChIInChI=1S/C31H21NO2/c1-18-8-6-12-24-27(18)22-17-26-30(28-19(2)9-7-13-25(28)33-26)29(31(22)34-24)21-14-15-32-23(16-21)20-10-4-3-5-11-20/h3-17H,1-2H3
InChIKeyBTUIIIDDNOYJHC-UHFFFAOYSA-N
MW439.51 g/mol
LogP8.83
Rot. Bonds2

About 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine

4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine (PubChem CID 164802783) has the molecular formula C31H21NO2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine.

Molecular Properties

Compound Name4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine
PubChem CID164802783
Molecular FormulaC31H21NO2
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine
SMILESCc1cccc2oc3c(-c4ccnc(-c5ccccc5)c4)c4c(cc3c12)oc1cccc(C)c14
InChIInChI=1S/C31H21NO2/c1-18-8-6-12-24-27(18)22-17-26-30(28-19(2)9-7-13-25(28)33-26)29(31(22)34-24)21-14-15-32-23(16-21)20-10-4-3-5-11-20/h3-17H,1-2H3
InChIKeyBTUIIIDDNOYJHC-UHFFFAOYSA-N
XLogP8.83
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine?
The IUPAC name of 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine (CID 164802783) is 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine.
What is the SMILES notation for 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine?
The canonical SMILES for 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine is Cc1cccc2oc3c(-c4ccnc(-c5ccccc5)c4)c4c(cc3c12)oc1cccc(C)c14.
What is the InChIKey of 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine?
The InChIKey is BTUIIIDDNOYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO2/c1-18-8-6-12-24-27(18)22-17-26-30(28-19(2)9-7-13-25(28)33-26)29(31(22)34-24)21-14-15-32-23(16-21)20-10-4-3-5-11-20/h3-17H,1-2H3.
What are the key properties of 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine?
4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine has a molecular weight of 439.51 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,15-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine is sourced from PubChem (CID 164802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).