N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline

C142H95F5N6 — CID 158352428

About N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline

N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline (PubChem CID 158352428) has the molecular formula C142H95F5N6 and a molecular weight of 1980.35 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
• PubChem CID: 158352428
• Molecular Formula: C142H95F5N6
• Molecular Weight: 1980.35 g/mol
• Exact Mass: 1978.75
• IUPAC Name: N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
• SMILES: CC(C)(C)n1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)c5ccc(c3c45)c21.CCn1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(c3c45)c21.Fc1c(F)c(F)c(-c2ccc3c4cc5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(c5c76)c4n(-c4ccccc4)c3c2)c(F)c1F
• InChI: InChI=1S/C52H29F5N2.C48H36N2.C42H30N2/c53-47-46(48(54)50(56)51(57)49(47)55)33-20-25-39-42-28-32-21-26-40-38(30-16-22-37(23-17-30)58(34-10-4-1-5-11-34)35-12-6-2-7-13-35)24-18-31-19-27-41(45(32)44(31)40)52(42)59(43(39)29-33)36-14-8-3-9-15-36;1-48(2,3)50-44-18-10-9-17-39(44)42-30-34-21-20-33-24-27-37(40-28-29-41(47(42)50)46(34)45(33)40)32-22-25-36(26-23-32)49(35-14-5-4-6-15-35)43-19-11-13-31-12-7-8-16-38(31)43;1-2-43-39-16-10-9-15-35(39)38-27-30-18-17-29-21-24-34(36-25-26-37(42(38)43)41(30)40(29)36)28-19-22-33(23-20-28)44(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h1-29H;4-30H,1-3H3;3-27H,2H2,1H3
• InChIKey: GSMCWPKQNYAOTF-UHFFFAOYSA-N
• XLogP: 40.77
• TPSA: 24.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1980.35
LogP ≤ 5	40.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?

The IUPAC name of N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline (CID 158352428) is N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline.

What is the SMILES notation for N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?

The canonical SMILES for N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline is CC(C)(C)n1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)c5ccc(c3c45)c21.CCn1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(c3c45)c21.Fc1c(F)c(F)c(-c2ccc3c4cc5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(c5c76)c4n(-c4ccccc4)c3c2)c(F)c1F.

What is the InChIKey of N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?

The InChIKey is GSMCWPKQNYAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F5N2.C48H36N2.C42H30N2/c53-47-46(48(54)50(56)51(57)49(47)55)33-20-25-39-42-28-32-21-26-40-38(30-16-22-37(23-17-30)58(34-10-4-1-5-11-34)35-12-6-2-7-13-35)24-18-31-19-27-41(45(32)44(31)40)52(42)59(43(39)29-33)36-14-8-3-9-15-36;1-48(2,3)50-44-18-10-9-17-39(44)42-30-34-21-20-33-24-27-37(40-28-29-41(47(42)50)46(34)45(33)40)32-22-25-36(26-23-32)49(35-14-5-4-6-15-35)43-19-11-13-31-12-7-8-16-38(31)43;1-2-43-39-16-10-9-15-35(39)38-27-30-18-17-29-21-24-34(36-25-26-37(42(38)43)41(30)40(29)36)28-19-22-33(23-20-28)44(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h1-29H;4-30H,1-3H3;3-27H,2H2,1H3.

What are the key properties of N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?

N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline has a molecular weight of 1980.35 g/mol, XLogP of 40.77, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-phenylnaphthalen-1-amine;4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline;4-[6-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline is sourced from PubChem (CID 158352428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).