25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine

C74H63BN4OS — CID 176627030

About 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine

25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine (PubChem CID 176627030) has the molecular formula C74H63BN4OS and a molecular weight of 1067.22 g/mol. Its IUPAC name is 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine
• PubChem CID: 176627030
• Molecular Formula: C74H63BN4OS
• Molecular Weight: 1067.22 g/mol
• Exact Mass: 1066.48
• IUPAC Name: 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1c(cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c3c1oc1ccccc13)N2c1ccccc1
• InChI: InChI=1S/C74H63BN4OS/c1-72(2,3)46-34-37-58-55(40-46)56-41-47(73(4,5)6)35-38-59(56)79(58)60-45-63-68(70-66(60)54-32-22-23-33-64(54)80-70)75-67-61(77(63)51-28-18-12-19-29-51)43-53(76(49-24-14-10-15-25-49)50-26-16-11-17-27-50)44-62(67)78(52-30-20-13-21-31-52)69-57-42-48(74(7,8)9)36-39-65(57)81-71(69)75/h10-45H,1-9H3
• InChIKey: UAFNLGKFKLXMKL-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 27.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.22
LogP ≤ 5	19.34
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-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The IUPAC name of 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine (CID 176627030) is 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The canonical SMILES for 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1c(cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c3c1oc1ccccc13)N2c1ccccc1.

What is the InChIKey of 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The InChIKey is UAFNLGKFKLXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H63BN4OS/c1-72(2,3)46-34-37-58-55(40-46)56-41-47(73(4,5)6)35-38-59(56)79(58)60-45-63-68(70-66(60)54-32-22-23-33-64(54)80-70)75-67-61(77(63)51-28-18-12-19-29-51)43-53(76(49-24-14-10-15-25-49)50-26-16-11-17-27-50)44-62(67)78(52-30-20-13-21-31-52)69-57-42-48(74(7,8)9)36-39-65(57)81-71(69)75/h10-45H,1-9H3.

What are the key properties of 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine has a molecular weight of 1067.22 g/mol, XLogP of 19.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-12-(3,6-ditert-butylcarbazol-9-yl)-N,N,15,21-tetraphenyl-4-oxa-29-thia-15,21-diaza-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(31),17,19,22(30),23(28),24,26-tridecaen-18-amine is sourced from PubChem (CID 176627030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).