7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene

C48H33Cl2N3O2 — CID 135627657

IUPAC7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
SMILESCOc1cc(OC)c2cc1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(Cl)cc1)=c1\cc/c([nH]1)=C(/c1ccc(Cl)cc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C48H33Cl2N3O2/c1-54-43-28-44(55-2)36-27-35(43)45(29-9-5-3-6-10-29)37-21-23-39(51-37)47(31-13-17-33(49)18-14-31)41-25-26-42(53-41)48(32-15-19-34(50)20-16-32)40-24-22-38(52-40)46(36)30-11-7-4-8-12-30/h3-28,53H,1-2H3/b45-37-,46-38-,47-41+,48-42+
InChIKeyDSCXQCNEEFPTNQ-XGHOZTNISA-N
MW754.72 g/mol
LogP9.99
Rot. Bonds6

About 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene

7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene (PubChem CID 135627657) has the molecular formula C48H33Cl2N3O2 and a molecular weight of 754.72 g/mol. Its IUPAC name is 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene.

Molecular Properties

Compound Name7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
PubChem CID135627657
Molecular FormulaC48H33Cl2N3O2
Molecular Weight754.72 g/mol
Exact Mass753.19
IUPAC Name7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
SMILESCOc1cc(OC)c2cc1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(Cl)cc1)=c1\cc/c([nH]1)=C(/c1ccc(Cl)cc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C48H33Cl2N3O2/c1-54-43-28-44(55-2)36-27-35(43)45(29-9-5-3-6-10-29)37-21-23-39(51-37)47(31-13-17-33(49)18-14-31)41-25-26-42(53-41)48(32-15-19-34(50)20-16-32)40-24-22-38(52-40)46(36)30-11-7-4-8-12-30/h3-28,53H,1-2H3/b45-37-,46-38-,47-41+,48-42+
InChIKeyDSCXQCNEEFPTNQ-XGHOZTNISA-N
XLogP9.99
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.72
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The IUPAC name of 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene (CID 135627657) is 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene.
What is the SMILES notation for 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The canonical SMILES for 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene is COc1cc(OC)c2cc1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(Cl)cc1)=c1\cc/c([nH]1)=C(/c1ccc(Cl)cc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The InChIKey is DSCXQCNEEFPTNQ-XGHOZTNISA-N. The full InChI is InChI=1S/C48H33Cl2N3O2/c1-54-43-28-44(55-2)36-27-35(43)45(29-9-5-3-6-10-29)37-21-23-39(51-37)47(31-13-17-33(49)18-14-31)41-25-26-42(53-41)48(32-15-19-34(50)20-16-32)40-24-22-38(52-40)46(36)30-11-7-4-8-12-30/h3-28,53H,1-2H3/b45-37-,46-38-,47-41+,48-42+.
What are the key properties of 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene has a molecular weight of 754.72 g/mol, XLogP of 9.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene is sourced from PubChem (CID 135627657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).