5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C72H76N2O4 — CID 140531131

About 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 140531131) has the molecular formula C72H76N2O4 and a molecular weight of 1033.41 g/mol. Its IUPAC name is 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

• Compound Name: 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• PubChem CID: 140531131
• Molecular Formula: C72H76N2O4
• Molecular Weight: 1033.41 g/mol
• Exact Mass: 1032.58
• IUPAC Name: 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4cccc5c(C#Cc6ccc(N(C)C)cc6)ccc(c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc(c2c36)C1=O)c54
• InChI: InChI=1S/C72H76N2O4/c1-43(2)52-19-17-20-53(44(3)4)66(52)74-67(75)57-39-59(77-50-34-28-47(29-35-50)71(11,12)41-69(5,6)7)63-55-22-18-21-54-46(26-23-45-24-32-49(33-25-45)73(15)16)27-38-56(61(54)55)64-60(40-58(68(74)76)62(57)65(63)64)78-51-36-30-48(31-37-51)72(13,14)42-70(8,9)10/h17-22,24-25,27-40,43-44H,41-42H2,1-16H3
• InChIKey: HKPUNFBMIOVLLI-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.41
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The IUPAC name of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 140531131) is 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

What is the SMILES notation for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The canonical SMILES for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4cccc5c(C#Cc6ccc(N(C)C)cc6)ccc(c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc(c2c36)C1=O)c54.

What is the InChIKey of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The InChIKey is HKPUNFBMIOVLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N2O4/c1-43(2)52-19-17-20-53(44(3)4)66(52)74-67(75)57-39-59(77-50-34-28-47(29-35-50)71(11,12)41-69(5,6)7)63-55-22-18-21-54-46(26-23-45-24-32-49(33-25-45)73(15)16)27-38-56(61(54)55)64-60(40-58(68(74)76)62(57)65(63)64)78-51-36-30-48(31-37-51)72(13,14)42-70(8,9)10/h17-22,24-25,27-40,43-44H,41-42H2,1-16H3.

What are the key properties of 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 1033.41 g/mol, XLogP of 19.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 140531131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).