N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine

C75H62BN3S — CID 174127848

About N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine (PubChem CID 174127848) 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-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine
• PubChem CID: 174127848
• Molecular Formula: C75H62BN3S
• Molecular Weight: 1048.22 g/mol
• Exact Mass: 1047.48
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine
• SMILES: Cc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2B2c3c1cc1c(sc4ccccc41)c3-c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C75H62BN3S/c1-49-27-28-55(52-23-15-10-16-24-52)46-67(49)78-66-44-31-54(51-21-13-9-14-22-51)45-65(66)76-72-69(78)48-64-62-25-17-18-26-70(62)80-73(64)71(72)63-43-42-61(47-68(63)79(76)60-36-29-53(30-37-60)50-19-11-8-12-20-50)77(58-38-32-56(33-39-58)74(2,3)4)59-40-34-57(35-41-59)75(5,6)7/h8-48H,1-7H3
• InChIKey: ULOIGCSGRNELCA-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-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine (CID 174127848) is N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine is Cc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2B2c3c1cc1c(sc4ccccc41)c3-c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine?

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

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine?

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-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-5-phenylphenyl)-12-phenyl-8-(4-phenylphenyl)-26-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-5-amine is sourced from PubChem (CID 174127848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).