5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene

C33H22ClNO — CID 56650843

IUPAC5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
SMILESClc1ccc(-c2cc3c(o2)C=C(c2ccccc2)c2[nH]c4ccccc4c2C3c2ccccc2)cc1
InChIInChI=1S/C33H22ClNO/c34-24-17-15-22(16-18-24)29-20-27-30(36-29)19-26(21-9-3-1-4-10-21)33-32(25-13-7-8-14-28(25)35-33)31(27)23-11-5-2-6-12-23/h1-20,31,35H
InChIKeyWIBMQZSFXLVAGP-UHFFFAOYSA-N
MW484.00 g/mol
LogP9.16
Rot. Bonds3

About 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene

5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene (PubChem CID 56650843) has the molecular formula C33H22ClNO and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
PubChem CID56650843
Molecular FormulaC33H22ClNO
Molecular Weight484.00 g/mol
Exact Mass483.14
IUPAC Name5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene
SMILESClc1ccc(-c2cc3c(o2)C=C(c2ccccc2)c2[nH]c4ccccc4c2C3c2ccccc2)cc1
InChIInChI=1S/C33H22ClNO/c34-24-17-15-22(16-18-24)29-20-27-30(36-29)19-26(21-9-3-1-4-10-21)33-32(25-13-7-8-14-28(25)35-33)31(27)23-11-5-2-6-12-23/h1-20,31,35H
InChIKeyWIBMQZSFXLVAGP-UHFFFAOYSA-N
XLogP9.16
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The IUPAC name of 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene (CID 56650843) is 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene.
What is the SMILES notation for 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The canonical SMILES for 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene is Clc1ccc(-c2cc3c(o2)C=C(c2ccccc2)c2[nH]c4ccccc4c2C3c2ccccc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
The InChIKey is WIBMQZSFXLVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClNO/c34-24-17-15-22(16-18-24)29-20-27-30(36-29)19-26(21-9-3-1-4-10-21)33-32(25-13-7-8-14-28(25)35-33)31(27)23-11-5-2-6-12-23/h1-20,31,35H.
What are the key properties of 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene?
5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene has a molecular weight of 484.00 g/mol, XLogP of 9.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,9-diphenyl-6-oxa-11-azatetracyclo[8.7.0.03,7.012,17]heptadeca-1(10),3(7),4,8,12,14,16-heptaene is sourced from PubChem (CID 56650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).