5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine

C54H38BN3OS — CID 174121290

About 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine

5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine (PubChem CID 174121290) has the molecular formula C54H38BN3OS and a molecular weight of 787.80 g/mol. Its IUPAC name is 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine
• PubChem CID: 174121290
• Molecular Formula: C54H38BN3OS
• Molecular Weight: 787.80 g/mol
• Exact Mass: 787.28
• IUPAC Name: 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)-n1c2ccccc2c2c4oc5ccccc5c4c4c(c21)B3N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4
• InChI: InChI=1S/C54H38BN3OS/c1-54(2,3)33-27-30-45-41(31-33)50-53(60-45)55-49-46(47-40-24-14-16-26-44(40)59-52(47)48-38-23-13-15-25-42(38)57(50)51(48)49)39-29-28-37(32-43(39)58(55)36-21-11-6-12-22-36)56(34-17-7-4-8-18-34)35-19-9-5-10-20-35/h4-32H,1-3H3
• InChIKey: JKACJMDTYMNDRU-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.80
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine?

The IUPAC name of 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine (CID 174121290) is 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine.

What is the SMILES notation for 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine?

The canonical SMILES for 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine is CC(C)(C)c1ccc2sc3c(c2c1)-n1c2ccccc2c2c4oc5ccccc5c4c4c(c21)B3N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4.

What is the InChIKey of 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine?

The InChIKey is JKACJMDTYMNDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38BN3OS/c1-54(2,3)33-27-30-45-41(31-33)50-53(60-45)55-49-46(47-40-24-14-16-26-44(40)59-52(47)48-38-23-13-15-25-42(38)57(50)51(48)49)39-29-28-37(32-43(39)58(55)36-21-11-6-12-22-36)56(34-17-7-4-8-18-34)35-19-9-5-10-20-35/h4-32H,1-3H3.

What are the key properties of 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine?

5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine has a molecular weight of 787.80 g/mol, XLogP of 13.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine is sourced from PubChem (CID 174121290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).