13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine

C66H62BN3OS — CID 164770684

About 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine

13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 164770684) has the molecular formula C66H62BN3OS and a molecular weight of 956.12 g/mol. Its IUPAC name is 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 164770684
• Molecular Formula: C66H62BN3OS
• Molecular Weight: 956.12 g/mol
• Exact Mass: 955.47
• IUPAC Name: 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c5sc6ccccc6c5n-4c23)cc1
• InChI: InChI=1S/C66H62BN3OS/c1-63(2,3)39-24-28-43(29-25-39)68(44-30-26-40(27-31-44)64(4,5)6)45-32-33-50-53(38-45)69(52-21-17-20-47-46-18-13-15-22-56(46)71-61(47)52)54-36-42(66(10,11)12)37-55-58(54)67(50)51-35-41(65(7,8)9)34-49-59(51)70(55)60-48-19-14-16-23-57(48)72-62(49)60/h13-38H,1-12H3
• InChIKey: ZOFKJEVTHCITFG-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.12
LogP ≤ 5	17.17
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 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 164770684) is 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c5sc6ccccc6c5n-4c23)cc1.

What is the InChIKey of 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is ZOFKJEVTHCITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3OS/c1-63(2,3)39-24-28-43(29-25-39)68(44-30-26-40(27-31-44)64(4,5)6)45-32-33-50-53(38-45)69(52-21-17-20-47-46-18-13-15-22-56(46)71-61(47)52)54-36-42(66(10,11)12)37-55-58(54)67(50)51-35-41(65(7,8)9)34-49-59(51)70(55)60-48-19-14-16-23-57(48)72-62(49)60/h13-38H,1-12H3.

What are the key properties of 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 956.12 g/mol, XLogP of 17.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13,26-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 164770684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).