13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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

C126H112B2N6O2S2 — CID 165091830

About 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 165091830) has the molecular formula C126H112B2N6O2S2 and a molecular weight of 1828.08 g/mol. Its IUPAC name is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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: 165091830
• Molecular Formula: C126H112B2N6O2S2
• Molecular Weight: 1828.08 g/mol
• Exact Mass: 1826.85
• IUPAC Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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: Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1oc1ccccc12.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12
• InChI: InChI=1S/2C63H56BN3OS/c1-37-32-52-56-53(33-37)67-57-47(60-58(67)46-17-12-14-21-55(46)69-60)34-40(63(8,9)10)35-49(57)64(56)48-31-30-43(36-51(48)66(52)50-19-15-18-45-44-16-11-13-20-54(44)68-59(45)50)65(41-26-22-38(23-27-41)61(2,3)4)42-28-24-39(25-29-42)62(5,6)7;1-37-32-51-57-52(33-37)67-58-46(60-59(67)45-17-12-14-21-55(45)69-60)34-40(63(8,9)10)35-48(58)64(57)47-31-30-43(36-50(47)66(51)49-18-15-20-54-56(49)44-16-11-13-19-53(44)68-54)65(41-26-22-38(23-27-41)61(2,3)4)42-28-24-39(25-29-42)62(5,6)7/h2*11-36H,1-10H3
• InChIKey: WVMMBJXBOJTODX-UHFFFAOYSA-N
• XLogP: 32.36
• TPSA: 49.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1828.08
LogP ≤ 5	32.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 165091830) is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1oc1ccccc12.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2oc3ccccc3c12.

What is the InChIKey of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 WVMMBJXBOJTODX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C63H56BN3OS/c1-37-32-52-56-53(33-37)67-57-47(60-58(67)46-17-12-14-21-55(46)69-60)34-40(63(8,9)10)35-49(57)64(56)48-31-30-43(36-51(48)66(52)50-19-15-18-45-44-16-11-13-20-54(44)68-59(45)50)65(41-26-22-38(23-27-41)61(2,3)4)42-28-24-39(25-29-42)62(5,6)7;1-37-32-51-57-52(33-37)67-58-46(60-59(67)45-17-12-14-21-55(45)69-60)34-40(63(8,9)10)35-48(58)64(57)47-31-30-43(36-50(47)66(51)49-18-15-20-54-56(49)44-16-11-13-19-53(44)68-54)65(41-26-22-38(23-27-41)61(2,3)4)42-28-24-39(25-29-42)62(5,6)7/h2*11-36H,1-10H3.

What are the key properties of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 1828.08 g/mol, XLogP of 32.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-26-methyl-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-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-26-methyl-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 165091830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).