20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine

C47H42BN3 — CID 166014088

About 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine

20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine (PubChem CID 166014088) has the molecular formula C47H42BN3 and a molecular weight of 659.69 g/mol. Its IUPAC name is 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine.

Molecular Properties

• Compound Name: 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine
• PubChem CID: 166014088
• Molecular Formula: C47H42BN3
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.35
• IUPAC Name: 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc(C)cc4c2N3C2(C)CCCCC42C)c1
• InChI: InChI=1S/C47H42BN3/c1-29-13-10-15-32(23-29)49(33-16-11-14-30(2)24-33)34-27-41-43-42(28-34)51-45-37(46(4)21-8-9-22-47(46,51)5)25-31(3)26-39(45)48(43)38-19-12-18-36-35-17-6-7-20-40(35)50(41)44(36)38/h6-7,10-20,23-28H,8-9,21-22H2,1-5H3
• InChIKey: GZBMKXQGPMALKF-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine?

The IUPAC name of 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine (CID 166014088) is 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine.

What is the SMILES notation for 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine?

The canonical SMILES for 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine is Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc(C)cc4c2N3C2(C)CCCCC42C)c1.

What is the InChIKey of 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine?

The InChIKey is GZBMKXQGPMALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42BN3/c1-29-13-10-15-32(23-29)49(33-16-11-14-30(2)24-33)34-27-41-43-42(28-34)51-45-37(46(4)21-8-9-22-47(46,51)5)25-31(3)26-39(45)48(43)38-19-12-18-36-35-17-6-7-20-40(35)50(41)44(36)38/h6-7,10-20,23-28H,8-9,21-22H2,1-5H3.

What are the key properties of 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine?

20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine has a molecular weight of 659.69 g/mol, XLogP of 10.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine is sourced from PubChem (CID 166014088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).