7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

C47H33N5OS — CID 46184794

IUPAC7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1
InChIInChI=1S/C47H33N5OS/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)46(33-14-8-30(3)9-15-33)42-26-27-43(54-42)47(34-16-18-35(19-17-34)51-52-48)39-23-21-37(50-39)45(41-25-24-40(44)53-41)32-12-6-29(2)7-13-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-
InChIKeyPSBVHKSHVOVAEW-KRKJROFRSA-N
MW715.88 g/mol
LogP14.19
Rot. Bonds5

About 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (PubChem CID 46184794) has the molecular formula C47H33N5OS and a molecular weight of 715.88 g/mol. Its IUPAC name is 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.

Molecular Properties

Compound Name7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
PubChem CID46184794
Molecular FormulaC47H33N5OS
Molecular Weight715.88 g/mol
Exact Mass715.24
IUPAC Name7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1
InChIInChI=1S/C47H33N5OS/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)46(33-14-8-30(3)9-15-33)42-26-27-43(54-42)47(34-16-18-35(19-17-34)51-52-48)39-23-21-37(50-39)45(41-25-24-40(44)53-41)32-12-6-29(2)7-13-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-
InChIKeyPSBVHKSHVOVAEW-KRKJROFRSA-N
XLogP14.19
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The IUPAC name of 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (CID 46184794) is 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.
What is the SMILES notation for 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The canonical SMILES for 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1.
What is the InChIKey of 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The InChIKey is PSBVHKSHVOVAEW-KRKJROFRSA-N. The full InChI is InChI=1S/C47H33N5OS/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)46(33-14-8-30(3)9-15-33)42-26-27-43(54-42)47(34-16-18-35(19-17-34)51-52-48)39-23-21-37(50-39)45(41-25-24-40(44)53-41)32-12-6-29(2)7-13-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-.
What are the key properties of 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene has a molecular weight of 715.88 g/mol, XLogP of 14.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-azidophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is sourced from PubChem (CID 46184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).