13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)

C150H135B3N6O3 — CID 165001987

About 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)

13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene) (PubChem CID 165001987) has the molecular formula C150H135B3N6O3 and a molecular weight of 2102.20 g/mol. Its IUPAC name is 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene).

Molecular Properties

• Compound Name: 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)
• PubChem CID: 165001987
• Molecular Formula: C150H135B3N6O3
• Molecular Weight: 2102.20 g/mol
• Exact Mass: 2101.09
• IUPAC Name: 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/3C50H45BN2O/c2*1-28-23-40-44-41(24-28)53-45-34(43-46(53)33-16-10-12-18-35(33)50(43,8)9)25-30(49(5,6)7)26-37(45)51(44)36-22-21-29(48(2,3)4)27-39(36)52(40)38-19-14-17-32-31-15-11-13-20-42(31)54-47(32)38;1-28-23-39-45-40(24-28)53-46-33(44-47(53)31-15-10-12-17-34(31)50(44,8)9)25-30(49(5,6)7)26-36(46)51(45)35-22-21-29(48(2,3)4)27-38(35)52(39)37-18-14-20-42-43(37)32-16-11-13-19-41(32)54-42/h3*10-27H,1-9H3
• InChIKey: IJSXHJSFKJKAEI-UHFFFAOYSA-N
• XLogP: 34.06
• TPSA: 63.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2102.20
LogP ≤ 5	34.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)?

The IUPAC name of 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene) (CID 165001987) is 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene).

What is the SMILES notation for 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)?

The canonical SMILES for 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene) is Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4.

What is the InChIKey of 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)?

The InChIKey is IJSXHJSFKJKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C50H45BN2O/c2*1-28-23-40-44-41(24-28)53-45-34(43-46(53)33-16-10-12-18-35(33)50(43,8)9)25-30(49(5,6)7)26-37(45)51(44)36-22-21-29(48(2,3)4)27-39(36)52(40)38-19-14-17-32-31-15-11-13-20-42(31)54-47(32)38;1-28-23-39-45-40(24-28)53-46-33(44-47(53)31-15-10-12-17-34(31)50(44,8)9)25-30(49(5,6)7)26-36(46)51(45)35-22-21-29(48(2,3)4)27-38(35)52(39)37-18-14-20-42-43(37)32-16-11-13-19-41(32)54-42/h3*10-27H,1-9H3.

What are the key properties of 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene)?

13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene) has a molecular weight of 2102.20 g/mol, XLogP of 34.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-ditert-butyl-23-dibenzofuran-1-yl-9,9,26-trimethyl-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)-tridecaene;bis(13,20-ditert-butyl-23-dibenzofuran-4-yl-9,9,26-trimethyl-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)-tridecaene) is sourced from PubChem (CID 165001987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).