12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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

C122H99NO5 — CID 101488214

About 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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

12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 101488214) has the molecular formula C122H99NO5 and a molecular weight of 1659.14 g/mol. Its IUPAC name is 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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: 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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: 101488214
• Molecular Formula: C122H99NO5
• Molecular Weight: 1659.14 g/mol
• Exact Mass: 1657.75
• IUPAC Name: 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Oc5ccc(-c6cc(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8cc(-c9ccccc9)c(-c9ccccc9)c(-c9ccccc9)c8-c8ccccc8)cc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1
• InChI: InChI=1S/C122H99NO5/c1-119(2,3)76-121(7,8)88-58-62-90(63-59-88)123(91-64-60-89(61-65-91)122(9,10)77-120(4,5)6)103-71-70-96-112-94(103)52-35-53-95(112)114-104(126-92-66-54-80(55-67-92)99-72-97(78-36-19-11-20-37-78)106(82-40-23-13-24-41-82)110(86-48-31-17-32-49-86)108(99)84-44-27-15-28-45-84)74-101-113-102(118(125)128-117(101)124)75-105(115(96)116(113)114)127-93-68-56-81(57-69-93)100-73-98(79-38-21-12-22-39-79)107(83-42-25-14-26-43-83)111(87-50-33-18-34-51-87)109(100)85-46-29-16-30-47-85/h11-75H,76-77H2,1-10H3
• InChIKey: TWMFAXFVYUPMEP-UHFFFAOYSA-N
• XLogP: 34.20
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1659.14
LogP ≤ 5	34.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 101488214) is 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Oc5ccc(-c6cc(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8cc(-c9ccccc9)c(-c9ccccc9)c(-c9ccccc9)c8-c8ccccc8)cc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1.

What is the InChIKey of 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 TWMFAXFVYUPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H99NO5/c1-119(2,3)76-121(7,8)88-58-62-90(63-59-88)123(91-64-60-89(61-65-91)122(9,10)77-120(4,5)6)103-71-70-96-112-94(103)52-35-53-95(112)114-104(126-92-66-54-80(55-67-92)99-72-97(78-36-19-11-20-37-78)106(82-40-23-13-24-41-82)110(86-48-31-17-32-49-86)108(99)84-44-27-15-28-45-84)74-101-113-102(118(125)128-117(101)124)75-105(115(96)116(113)114)127-93-68-56-81(57-69-93)100-73-98(79-38-21-12-22-39-79)107(83-42-25-14-26-43-83)111(87-50-33-18-34-51-87)109(100)85-46-29-16-30-47-85/h11-75H,76-77H2,1-10H3.

What are the key properties of 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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?

12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 1659.14 g/mol, XLogP of 34.20, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 101488214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).