25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine

C72H66BN3O2S — CID 176626650

About 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine

25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine (PubChem CID 176626650) has the molecular formula C72H66BN3O2S and a molecular weight of 1048.22 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine
• PubChem CID: 176626650
• Molecular Formula: C72H66BN3O2S
• Molecular Weight: 1048.22 g/mol
• Exact Mass: 1047.50
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2c(cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c2oc2ccccc23)O4)cc1
• InChI: InChI=1S/C72H66BN3O2S/c1-69(2,3)43-27-32-49(33-28-43)75-58-40-50(74(47-21-15-13-16-22-47)48-23-17-14-18-24-48)41-60-64(58)73(68-66(75)54-39-46(72(10,11)12)31-36-62(54)79-68)65-61(77-60)42-57(63-51-25-19-20-26-59(51)78-67(63)65)76-55-34-29-44(70(4,5)6)37-52(55)53-38-45(71(7,8)9)30-35-56(53)76/h13-42H,1-12H3
• InChIKey: JZGHRSCKSIODPO-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 33.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.22
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine (CID 176626650) is 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2c(cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c2oc2ccccc23)O4)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine?

The InChIKey is JZGHRSCKSIODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66BN3O2S/c1-69(2,3)43-27-32-49(33-28-43)75-58-40-50(74(47-21-15-13-16-22-47)48-23-17-14-18-24-48)41-60-64(58)73(68-66(75)54-39-46(72(10,11)12)31-36-62(54)79-68)65-61(77-60)42-57(63-51-25-19-20-26-59(51)78-67(63)65)76-55-34-29-44(70(4,5)6)37-52(55)53-38-45(71(7,8)9)30-35-56(53)76/h13-42H,1-12H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine?

25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine has a molecular weight of 1048.22 g/mol, XLogP of 18.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine is sourced from PubChem (CID 176626650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).