N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine

C204H123FN4 — CID 159814534

About N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine

N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine (PubChem CID 159814534) has the molecular formula C204H123FN4 and a molecular weight of 2649.25 g/mol. Its IUPAC name is N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine.

Molecular Properties

• Compound Name: N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine
• PubChem CID: 159814534
• Molecular Formula: C204H123FN4
• Molecular Weight: 2649.25 g/mol
• Exact Mass: 2646.97
• IUPAC Name: N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine
• SMILES: Cc1ccccc1N(c1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1cc2c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c2cc1-3)c1ccccc1C.Fc1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1c-3c(-c2ccccc2)c2cc3ccccc3cc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)-c2ccc4c5c(ccc-3c25)-c2ccc(N(c3ccccc3)c3ccccc3)cc2-4)cc1.c1ccc(-c2ccc(-c3ccccc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccn3)c3cc4ccccc4cc3c2-c2ccccn2)cc1
• InChI: InChI=1S/C56H37N.C54H33N.C52H30N2.C42H23F/c1-34-15-9-13-23-51(34)57(52-24-14-10-16-35(52)2)38-25-26-39-42-27-28-44-47-32-49-50(33-48(47)45-30-29-43(46(39)31-38)55(42)56(44)45)54(37-19-7-4-8-20-37)41-22-12-11-21-40(41)53(49)36-17-5-3-6-18-36;1-5-15-34(16-6-1)49-47-31-36-19-13-14-20-37(36)32-48(47)50(35-17-7-2-8-18-35)54-45-30-28-43-46-33-40(55(38-21-9-3-10-22-38)39-23-11-4-12-24-39)25-26-41(46)42-27-29-44(53(49)54)52(45)51(42)43;1-3-13-31(14-4-1)35-21-22-36(32-15-5-2-6-16-32)46-38-24-26-40-48-39(25-23-37(45(35)46)47(38)48)51-49(43-19-9-11-27-53-43)41-29-33-17-7-8-18-34(33)30-42(41)50(52(40)51)44-20-10-12-28-54-44;43-28-15-16-29-30-17-19-32-40-33(20-18-31(39(30)40)34(29)23-28)42-38(25-11-5-2-6-12-25)36-22-27-14-8-7-13-26(27)21-35(36)37(41(32)42)24-9-3-1-4-10-24/h3-33H,1-2H3;1-33H;1-30H;1-23H
• InChIKey: NLLFTISQHMSHNB-UHFFFAOYSA-N
• XLogP: 56.92
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2649.25
LogP ≤ 5	56.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine?

The IUPAC name of N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine (CID 159814534) is N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine.

What is the SMILES notation for N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine?

The canonical SMILES for N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine is Cc1ccccc1N(c1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1cc2c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c2cc1-3)c1ccccc1C.Fc1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1c-3c(-c2ccccc2)c2cc3ccccc3cc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)-c2ccc4c5c(ccc-3c25)-c2ccc(N(c3ccccc3)c3ccccc3)cc2-4)cc1.c1ccc(-c2ccc(-c3ccccc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccn3)c3cc4ccccc4cc3c2-c2ccccn2)cc1.

What is the InChIKey of N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine?

The InChIKey is NLLFTISQHMSHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N.C54H33N.C52H30N2.C42H23F/c1-34-15-9-13-23-51(34)57(52-24-14-10-16-35(52)2)38-25-26-39-42-27-28-44-47-32-49-50(33-48(47)45-30-29-43(46(39)31-38)55(42)56(44)45)54(37-19-7-4-8-20-37)41-22-12-11-21-40(41)53(49)36-17-5-3-6-18-36;1-5-15-34(16-6-1)49-47-31-36-19-13-14-20-37(36)32-48(47)50(35-17-7-2-8-18-35)54-45-30-28-43-46-33-40(55(38-21-9-3-10-22-38)39-23-11-4-12-24-39)25-26-41(46)42-27-29-44(53(49)54)52(45)51(42)43;1-3-13-31(14-4-1)35-21-22-36(32-15-5-2-6-16-32)46-38-24-26-40-48-39(25-23-37(45(35)46)47(38)48)51-49(43-19-9-11-27-53-43)41-29-33-17-7-8-18-34(33)30-42(41)50(52(40)51)44-20-10-12-28-54-44;43-28-15-16-29-30-17-19-32-40-33(20-18-31(39(30)40)34(29)23-28)42-38(25-11-5-2-6-12-25)36-22-27-14-8-7-13-26(27)21-35(36)37(41(32)42)24-9-3-1-4-10-24/h3-33H,1-2H3;1-33H;1-30H;1-23H.

What are the key properties of N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine?

N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine has a molecular weight of 2649.25 g/mol, XLogP of 56.92, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-methylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine;2-(21,24-diphenyl-14-pyridin-2-yl-3-octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaenyl)pyridine;22-fluoro-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaene;N,N,3,14-tetraphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20(25),21,23,26(30),27-pentadecaen-22-amine is sourced from PubChem (CID 159814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).