23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene

C68H54N2 — CID 123391651

About 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene

23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene (PubChem CID 123391651) has the molecular formula C68H54N2 and a molecular weight of 899.19 g/mol. Its IUPAC name is 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene
• PubChem CID: 123391651
• Molecular Formula: C68H54N2
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.43
• IUPAC Name: 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene
• SMILES: Cc1ccccc1C1Cc2cccc(c2)N(c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2cccc(c2)N(c2ccccc2C)c2cc1c1ccc3cc(C(C)(C)C)cc4ccc2c1c34
• InChI: InChI=1S/C68H54N2/c1-43-19-9-11-27-53(43)60-38-45-21-17-24-50(37-45)69(67-57-30-14-12-28-54(57)65(46-22-7-6-8-23-46)55-29-13-15-31-58(55)67)51-25-18-26-52(41-51)70(62-32-16-10-20-44(62)2)63-42-61(60)56-35-33-47-39-49(68(3,4)5)40-48-34-36-59(63)66(56)64(47)48/h6-37,39-42,60H,38H2,1-5H3
• InChIKey: SPAVEEIAZMZVNQ-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene?

The IUPAC name of 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene (CID 123391651) is 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene?

The canonical SMILES for 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene is Cc1ccccc1C1Cc2cccc(c2)N(c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2cccc(c2)N(c2ccccc2C)c2cc1c1ccc3cc(C(C)(C)C)cc4ccc2c1c34.

What is the InChIKey of 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene?

The InChIKey is SPAVEEIAZMZVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2/c1-43-19-9-11-27-53(43)60-38-45-21-17-24-50(37-45)69(67-57-30-14-12-28-54(57)65(46-22-7-6-8-23-46)55-29-13-15-31-58(55)67)51-25-18-26-52(41-51)70(62-32-16-10-20-44(62)2)63-42-61(60)56-35-33-47-39-49(68(3,4)5)40-48-34-36-59(63)66(56)64(47)48/h6-37,39-42,60H,38H2,1-5H3.

What are the key properties of 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene?

23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene has a molecular weight of 899.19 g/mol, XLogP of 19.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 123391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).