25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine

C71H76BN3S — CID 167371679

About 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine

25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine (PubChem CID 167371679) has the molecular formula C71H76BN3S and a molecular weight of 1014.29 g/mol. Its IUPAC name is 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine
• PubChem CID: 167371679
• Molecular Formula: C71H76BN3S
• Molecular Weight: 1014.29 g/mol
• Exact Mass: 1013.59
• IUPAC Name: 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3sc4cc5c(cc4c31)C1(C)CCC5(C)C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H76BN3S/c1-65(2,3)44-24-29-58-57(36-44)72-62-50-41-55-56(71(13)35-34-70(55,12)43-71)42-61(50)76-64(62)75(48-26-28-52-54(38-48)69(10,11)33-31-67(52,6)7)60-40-49(73(45-20-16-14-17-21-45)46-22-18-15-19-23-46)39-59(63(60)72)74(58)47-25-27-51-53(37-47)68(8,9)32-30-66(51,4)5/h14-29,36-42H,30-35,43H2,1-13H3
• InChIKey: KWWVPZNFOKUCIE-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.29
LogP ≤ 5	18.16
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 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine?

The IUPAC name of 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine (CID 167371679) is 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine is CC(C)(C)c1ccc2c(c1)B1c3c(cc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3sc4cc5c(cc4c31)C1(C)CCC5(C)C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine?

The InChIKey is KWWVPZNFOKUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H76BN3S/c1-65(2,3)44-24-29-58-57(36-44)72-62-50-41-55-56(71(13)35-34-70(55,12)43-71)42-61(50)76-64(62)75(48-26-28-52-54(38-48)69(10,11)33-31-67(52,6)7)60-40-49(73(45-20-16-14-17-21-45)46-22-18-15-19-23-46)39-59(63(60)72)74(58)47-25-27-51-53(37-47)68(8,9)32-30-66(51,4)5/h14-29,36-42H,30-35,43H2,1-13H3.

What are the key properties of 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine?

25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine has a molecular weight of 1014.29 g/mol, XLogP of 18.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-6,9-dimethyl-N,N-diphenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaen-18-amine is sourced from PubChem (CID 167371679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).