12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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

C216H144N4 — CID 159559361

About 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 159559361) has the molecular formula C216H144N4 and a molecular weight of 2795.56 g/mol. Its IUPAC name is 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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: 159559361
• Molecular Formula: C216H144N4
• Molecular Weight: 2795.56 g/mol
• Exact Mass: 2793.14
• IUPAC Name: 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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: CC(C)(C)C1(C2(C(C)(C)C)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4c(ccc5ccccc54)c2)c2ccc4c(ccc5ccccc54)c2)c2ccccc32)c2ccc3ccccc3c2-c2c1cc(N(c1ccc3c(ccc4ccccc43)c1)c1ccc3c(ccc4ccccc43)c1)c1ccccc21.c1ccc(C2(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3cc(N(c3ccc5c(ccc6ccccc65)c3)c3ccc5c(ccc6ccccc65)c3)c3ccccc43)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4c(ccc5ccccc54)c2)c2ccc4c(ccc5ccccc54)c2)c2ccccc32)cc1
• InChI: InChI=1S/C110H68N2.C106H76N2/c1-3-29-79(30-4-1)109(99-61-51-73-27-11-17-37-93(73)105(99)107-97-41-21-19-39-95(97)103(67-101(107)109)111(81-53-57-89-75(63-81)47-43-69-23-7-13-33-85(69)89)82-54-58-90-76(64-82)48-44-70-24-8-14-34-86(70)90)110(80-31-5-2-6-32-80)100-62-52-74-28-12-18-38-94(74)106(100)108-98-42-22-20-40-96(98)104(68-102(108)110)112(83-55-59-91-77(65-83)49-45-71-25-9-15-35-87(71)91)84-56-60-92-78(66-84)50-46-72-26-10-16-36-88(72)92;1-103(2,3)105(93-57-47-69-27-11-17-33-87(69)99(93)101-91-37-21-19-35-89(91)97(63-95(101)105)107(75-49-53-83-71(59-75)43-39-65-23-7-13-29-79(65)83)76-50-54-84-72(60-76)44-40-66-24-8-14-30-80(66)84)106(104(4,5)6)94-58-48-70-28-12-18-34-88(70)100(94)102-92-38-22-20-36-90(92)98(64-96(102)106)108(77-51-55-85-73(61-77)45-41-67-25-9-15-31-81(67)85)78-52-56-86-74(62-78)46-42-68-26-10-16-32-82(68)86/h1-68H;7-64H,1-6H3
• InChIKey: MGKDEOINPBFENZ-UHFFFAOYSA-N
• XLogP: 59.58
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2795.56
LogP ≤ 5	59.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 159559361) is 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 CC(C)(C)C1(C2(C(C)(C)C)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4c(ccc5ccccc54)c2)c2ccc4c(ccc5ccccc54)c2)c2ccccc32)c2ccc3ccccc3c2-c2c1cc(N(c1ccc3c(ccc4ccccc43)c1)c1ccc3c(ccc4ccccc43)c1)c1ccccc21.c1ccc(C2(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3cc(N(c3ccc5c(ccc6ccccc65)c3)c3ccc5c(ccc6ccccc65)c3)c3ccccc43)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4c(ccc5ccccc54)c2)c2ccc4c(ccc5ccccc54)c2)c2ccccc32)cc1.

What is the InChIKey of 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 MGKDEOINPBFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H68N2.C106H76N2/c1-3-29-79(30-4-1)109(99-61-51-73-27-11-17-37-93(73)105(99)107-97-41-21-19-39-95(97)103(67-101(107)109)111(81-53-57-89-75(63-81)47-43-69-23-7-13-33-85(69)89)82-54-58-90-76(64-82)48-44-70-24-8-14-34-86(70)90)110(80-31-5-2-6-32-80)100-62-52-74-28-12-18-38-94(74)106(100)108-98-42-22-20-40-96(98)104(68-102(108)110)112(83-55-59-91-77(65-83)49-45-71-25-9-15-35-87(71)91)84-56-60-92-78(66-84)50-46-72-26-10-16-36-88(72)92;1-103(2,3)105(93-57-47-69-27-11-17-33-87(69)99(93)101-91-37-21-19-35-89(91)97(63-95(101)105)107(75-49-53-83-71(59-75)43-39-65-23-7-13-29-79(65)83)76-50-54-84-72(60-76)44-40-66-24-8-14-30-80(66)84)106(104(4,5)6)94-58-48-70-28-12-18-34-88(70)100(94)102-92-38-22-20-36-90(92)98(64-96(102)106)108(77-51-55-85-73(61-77)45-41-67-25-9-15-31-81(67)85)78-52-56-86-74(62-78)46-42-68-26-10-16-32-82(68)86/h1-68H;7-64H,1-6H3.

What are the key properties of 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 2795.56 g/mol, XLogP of 59.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-12-[12-tert-butyl-9-[di(phenanthren-2-yl)amino]-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,N-di(phenanthren-2-yl)pentacyclo[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-[9-[di(phenanthren-2-yl)amino]-12-phenyl-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,N-di(phenanthren-2-yl)-12-phenylpentacyclo[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 159559361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).