N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine

C53H46BN3S — CID 174125056

About N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine

N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine (PubChem CID 174125056) has the molecular formula C53H46BN3S and a molecular weight of 767.85 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine
• PubChem CID: 174125056
• Molecular Formula: C53H46BN3S
• Molecular Weight: 767.85 g/mol
• Exact Mass: 767.35
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3n1c3sc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C53H46BN3S/c1-33-30-43-40-17-13-18-42-48-41-16-11-12-19-47(41)58-51(48)57(50(40)42)54-44-29-28-39(32-45(44)56(46(31-33)49(43)54)36-14-9-8-10-15-36)55(37-24-20-34(21-25-37)52(2,3)4)38-26-22-35(23-27-38)53(5,6)7/h8-32H,1-7H3
• InChIKey: ZPEMFEPTYDJUKZ-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.85
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine (CID 174125056) is N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3n1c3sc4ccccc4c3c3cccc-2c31.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine?

The InChIKey is ZPEMFEPTYDJUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46BN3S/c1-33-30-43-40-17-13-18-42-48-41-16-11-12-19-47(41)58-51(48)57(50(40)42)54-44-29-28-39(32-45(44)56(46(31-33)49(43)54)36-14-9-8-10-15-36)55(37-24-20-34(21-25-37)52(2,3)4)38-26-22-35(23-27-38)53(5,6)7/h8-32H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine?

N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine has a molecular weight of 767.85 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine is sourced from PubChem (CID 174125056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).