4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide

C57H64NO5PS — CID 102487007

About 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide

4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide (PubChem CID 102487007) has the molecular formula C57H64NO5PS and a molecular weight of 906.18 g/mol. Its IUPAC name is 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide
• PubChem CID: 102487007
• Molecular Formula: C57H64NO5PS
• Molecular Weight: 906.18 g/mol
• Exact Mass: 905.42
• IUPAC Name: 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[P+]2([O-])Oc3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc4c3-c3c(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc34)O2)cc1
• InChI: InChI=1S/C57H64NO5PS/c1-32(2)41-28-46(34(5)6)52(47(29-41)35(7)8)50-26-39-18-14-16-20-44(39)54-55-45-21-17-15-19-40(45)27-51(53-48(36(9)10)30-42(33(3)4)31-49(53)37(11)12)57(55)63-64(59,62-56(50)54)58-65(60,61)43-24-22-38(13)23-25-43/h14-37H,1-13H3,(H,58,59)
• InChIKey: AIWAGZAJAXAPTB-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 87.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.18
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide (CID 102487007) is 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[P+]2([O-])Oc3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc4c3-c3c(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc34)O2)cc1.

What is the InChIKey of 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide?

The InChIKey is AIWAGZAJAXAPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64NO5PS/c1-32(2)41-28-46(34(5)6)52(47(29-41)35(7)8)50-26-39-18-14-16-20-44(39)54-55-45-21-17-15-19-40(45)27-51(53-48(36(9)10)30-42(33(3)4)31-49(53)37(11)12)57(55)63-64(59,62-56(50)54)58-65(60,61)43-24-22-38(13)23-25-43/h14-37H,1-13H3,(H,58,59).

What are the key properties of 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide?

4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide has a molecular weight of 906.18 g/mol, XLogP of 15.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[13-oxido-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]benzenesulfonamide is sourced from PubChem (CID 102487007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).