12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C88H56N2 — CID 140862684

About 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 140862684) has the molecular formula C88H56N2 and a molecular weight of 1141.43 g/mol. Its IUPAC name is 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

• Compound Name: 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• PubChem CID: 140862684
• Molecular Formula: C88H56N2
• Molecular Weight: 1141.43 g/mol
• Exact Mass: 1140.44
• IUPAC Name: 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
• SMILES: CC1(C2(C)c3ccc4ccccc4c3-c3c2cc(N(c2ccccc2)c2ccc4ccc5cccc6ccc2c4c56)c2ccccc32)c2ccc3ccccc3c2-c2c1cc(N(c1ccccc1)c1ccc3ccc4cccc5ccc1c3c45)c1ccccc21
• InChI: InChI=1S/C88H56N2/c1-87(71-47-41-53-19-9-11-29-63(53)83(71)85-67-33-15-13-31-65(67)77(51-73(85)87)89(61-25-5-3-6-26-61)75-49-43-59-37-35-55-21-17-23-57-39-45-69(75)81(59)79(55)57)88(2)72-48-42-54-20-10-12-30-64(54)84(72)86-68-34-16-14-32-66(68)78(52-74(86)88)90(62-27-7-4-8-28-62)76-50-44-60-38-36-56-22-18-24-58-40-46-70(76)82(60)80(56)58/h3-52H,1-2H3
• InChIKey: TUQHDENKPMITLA-UHFFFAOYSA-N
• XLogP: 24.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.43
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The IUPAC name of 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 140862684) is 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

What is the SMILES notation for 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The canonical SMILES for 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is CC1(C2(C)c3ccc4ccccc4c3-c3c2cc(N(c2ccccc2)c2ccc4ccc5cccc6ccc2c4c56)c2ccccc32)c2ccc3ccccc3c2-c2c1cc(N(c1ccccc1)c1ccc3ccc4cccc5ccc1c3c45)c1ccccc21.

What is the InChIKey of 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

The InChIKey is TUQHDENKPMITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N2/c1-87(71-47-41-53-19-9-11-29-63(53)83(71)85-67-33-15-13-31-65(67)77(51-73(85)87)89(61-25-5-3-6-26-61)75-49-43-59-37-35-55-21-17-23-57-39-45-69(75)81(59)79(55)57)88(2)72-48-42-54-20-10-12-30-64(54)84(72)86-68-34-16-14-32-66(68)78(52-74(86)88)90(62-27-7-4-8-28-62)76-50-44-60-38-36-56-22-18-24-58-40-46-70(76)82(60)80(56)58/h3-52H,1-2H3.

What are the key properties of 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?

12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 1141.43 g/mol, XLogP of 24.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 140862684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).