N,N,12-triphenyl-8,16-bis(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-4-amine

C66H44BN3S — CID 174127884

About N,N,12-triphenyl-8,16-bis(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-4-amine

N,N,12-triphenyl-8,16-bis(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-4-amine (PubChem CID 174127884) has the molecular formula C66H44BN3S and a molecular weight of 921.98 g/mol. Its IUPAC name is N,N,12-triphenyl-8,16-bis(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-4-amine.

Molecular Properties

• Compound Name: N,N,12-triphenyl-8,16-bis(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-4-amine
• PubChem CID: 174127884
• Molecular Formula: C66H44BN3S
• Molecular Weight: 921.98 g/mol
• Exact Mass: 921.33
• IUPAC Name: N,N,12-triphenyl-8,16-bis(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-4-amine
• SMILES: c1ccc(-c2ccc(N3B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc6sc7ccccc7c6c(c54)-c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc1
• InChI: InChI=1S/C66H44BN3S/c1-6-18-45(19-7-1)48-30-35-53(36-31-48)69-60-40-34-50(47-22-10-3-11-23-47)42-58(60)67-66-61(69)44-63-64(56-28-16-17-29-62(56)71-63)65(66)57-43-55(68(51-24-12-4-13-25-51)52-26-14-5-15-27-52)39-41-59(57)70(67)54-37-32-49(33-38-54)46-20-8-2-9-21-46/h1-44H
• InChIKey: NQJBWQXFWMERIZ-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.98
LogP ≤ 5	17.23
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,12-triphenyl-8,16-bis(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-4-amine?

The IUPAC name of N,N,12-triphenyl-8,16-bis(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-4-amine (CID 174127884) is N,N,12-triphenyl-8,16-bis(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-4-amine.

What is the SMILES notation for N,N,12-triphenyl-8,16-bis(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-4-amine?

The canonical SMILES for N,N,12-triphenyl-8,16-bis(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-4-amine is c1ccc(-c2ccc(N3B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc6sc7ccccc7c6c(c54)-c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc1.

What is the InChIKey of N,N,12-triphenyl-8,16-bis(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-4-amine?

The InChIKey is NQJBWQXFWMERIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44BN3S/c1-6-18-45(19-7-1)48-30-35-53(36-31-48)69-60-40-34-50(47-22-10-3-11-23-47)42-58(60)67-66-61(69)44-63-64(56-28-16-17-29-62(56)71-63)65(66)57-43-55(68(51-24-12-4-13-25-51)52-26-14-5-15-27-52)39-41-59(57)70(67)54-37-32-49(33-38-54)46-20-8-2-9-21-46/h1-44H.

What are the key properties of N,N,12-triphenyl-8,16-bis(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-4-amine?

N,N,12-triphenyl-8,16-bis(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-4-amine has a molecular weight of 921.98 g/mol, XLogP of 17.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,12-triphenyl-8,16-bis(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-4-amine is sourced from PubChem (CID 174127884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).