N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine

C66H39N — CID 88948267

About N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine

N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine (PubChem CID 88948267) has the molecular formula C66H39N and a molecular weight of 846.05 g/mol. Its IUPAC name is N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine.

Molecular Properties

• Compound Name: N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine
• PubChem CID: 88948267
• Molecular Formula: C66H39N
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.31
• IUPAC Name: N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine
• SMILES: c1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c23)-c2ccc3c5cccc6cccc(c7ccc-4c2c73)c65)cc1
• InChI: InChI=1S/C66H39N/c1-5-17-41(18-6-1)61-58-38-56-52-35-33-50-48-29-15-21-40-22-16-30-49(60(40)48)51-34-36-53(64(52)63(50)51)57(56)39-59(58)62(42-19-7-2-8-20-42)66-54-32-31-45(37-55(54)46-27-13-14-28-47(46)65(61)66)67(43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-39H
• InChIKey: GDCRBKJTKJIGQS-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine?

The IUPAC name of N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine (CID 88948267) is N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine.

What is the SMILES notation for N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine?

The canonical SMILES for N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine is c1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c23)-c2ccc3c5cccc6cccc(c7ccc-4c2c73)c65)cc1.

What is the InChIKey of N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine?

The InChIKey is GDCRBKJTKJIGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N/c1-5-17-41(18-6-1)61-58-38-56-52-35-33-50-48-29-15-21-40-22-16-30-49(60(40)48)51-34-36-53(64(52)63(50)51)57(56)39-59(58)62(42-19-7-2-8-20-42)66-54-32-31-45(37-55(54)46-27-13-14-28-47(46)65(61)66)67(43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-39H.

What are the key properties of N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine?

N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine has a molecular weight of 846.05 g/mol, XLogP of 18.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine is sourced from PubChem (CID 88948267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).