11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C208H192B4N12 — CID 163870560

About 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 163870560) has the molecular formula C208H192B4N12 and a molecular weight of 2905.17 g/mol. Its IUPAC name is 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 163870560
• Molecular Formula: C208H192B4N12
• Molecular Weight: 2905.17 g/mol
• Exact Mass: 2903.59
• IUPAC Name: 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4N(c4ccccc4)c4cccc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc1B3c1cc(C)ccc1N2c1ccc(C)cc1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4cccc5ccccc45)ccc1B3c1cc(C)ccc1N2c1ccc(C)cc1
• InChI: InChI=1S/4C48H36BN3.8C2H6/c2*1-33-23-26-38(27-24-33)51-44-30-25-34(2)31-42(44)49-41-29-28-39(32-47(41)52(37-17-7-4-8-18-37)46-22-12-21-45(51)48(46)49)50(36-15-5-3-6-16-36)43-20-11-14-35-13-9-10-19-40(35)43;2*1-33-20-24-39(25-21-33)51-44-29-22-34(2)30-43(44)49-42-28-27-41(32-47(42)52(38-16-7-4-8-17-38)46-19-11-18-45(51)48(46)49)50(37-14-5-3-6-15-37)40-26-23-35-12-9-10-13-36(35)31-40;8*1-2/h4*3-32H,1-2H3;8*1-2H3/i12D;;11D
• InChIKey: PKKKYJQWBUEPFE-WOWVDDPCSA-N
• XLogP: 52.25
• TPSA: 38.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2905.17
LogP ≤ 5	52.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 163870560) is 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4N(c4ccccc4)c4cccc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc1B3c1cc(C)ccc1N2c1ccc(C)cc1.[2H]c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4cccc5ccccc45)ccc1B3c1cc(C)ccc1N2c1ccc(C)cc1.

What is the InChIKey of 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is PKKKYJQWBUEPFE-WOWVDDPCSA-N. The full InChI is InChI=1S/4C48H36BN3.8C2H6/c2*1-33-23-26-38(27-24-33)51-44-30-25-34(2)31-42(44)49-41-29-28-39(32-47(41)52(37-17-7-4-8-18-37)46-22-12-21-45(51)48(46)49)50(36-15-5-3-6-16-36)43-20-11-14-35-13-9-10-19-40(35)43;2*1-33-20-24-39(25-21-33)51-44-29-22-34(2)30-43(44)49-42-28-27-41(32-47(42)52(38-16-7-4-8-17-38)46-19-11-18-45(51)48(46)49)50(37-14-5-3-6-15-37)40-26-23-35-12-9-10-13-36(35)31-40;8*1-2/h4*3-32H,1-2H3;8*1-2H3/i12D;;11D;;;;;;;;;.

What are the key properties of 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 2905.17 g/mol, XLogP of 52.25, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;11-deuterio-18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;ethane;18-methyl-14-(4-methylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-methyl-14-(4-methylphenyl)-N-naphthalen-2-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 163870560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).