N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine

C75H62BN3S — CID 174127886

About N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine (PubChem CID 174127886) has the molecular formula C75H62BN3S and a molecular weight of 1048.22 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine
• PubChem CID: 174127886
• Molecular Formula: C75H62BN3S
• Molecular Weight: 1048.22 g/mol
• Exact Mass: 1047.48
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3c1cc1sc4ccccc4c1c3-c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C75H62BN3S/c1-49-45-54(51-21-13-9-14-22-51)30-44-65(49)78-67-47-61(77(58-37-31-56(32-38-58)74(2,3)4)59-39-33-57(34-40-59)75(5,6)7)41-43-64(67)76-73-68(78)48-70-71(63-25-17-18-26-69(63)80-70)72(73)62-42-29-55(52-23-15-10-16-24-52)46-66(62)79(76)60-35-27-53(28-36-60)50-19-11-8-12-20-50/h8-48H,1-7H3
• InChIKey: NBWBHGJPNOTNPB-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.22
LogP ≤ 5	20.14
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)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine (CID 174127886) is N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine is Cc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3c1cc1sc4ccccc4c1c3-c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine?

The InChIKey is NBWBHGJPNOTNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H62BN3S/c1-49-45-54(51-21-13-9-14-22-51)30-44-65(49)78-67-47-61(77(58-37-31-56(32-38-58)74(2,3)4)59-39-33-57(34-40-59)75(5,6)7)41-43-64(67)76-73-68(78)48-70-71(63-25-17-18-26-69(63)80-70)72(73)62-42-29-55(52-23-15-10-16-24-52)46-66(62)79(76)60-35-27-53(28-36-60)50-19-11-8-12-20-50/h8-48H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine?

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine has a molecular weight of 1048.22 g/mol, XLogP of 20.14, 8 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)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine is sourced from PubChem (CID 174127886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).