13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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

C75H80BN3O — CID 164771301

About 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 164771301) has the molecular formula C75H80BN3O and a molecular weight of 1050.30 g/mol. Its IUPAC name is 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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: 164771301
• Molecular Formula: C75H80BN3O
• Molecular Weight: 1050.30 g/mol
• Exact Mass: 1049.64
• IUPAC Name: 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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: Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C75H80BN3O/c1-43-35-45(70(3,4)5)28-33-58(43)77(59-34-29-46(36-44(59)2)71(6,7)8)50-30-32-56-61(42-50)78(60-26-22-24-52-51-31-27-47(72(9,10)11)41-64(51)80-69(52)60)62-39-49(74(15,16)17)40-63-66(62)76(56)57-38-48(73(12,13)14)37-54-65-68(79(63)67(54)57)53-23-20-21-25-55(53)75(65,18)19/h20-42H,1-19H3
• InChIKey: OJADXZMEXYOHIG-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.30
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 164771301) is 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 OJADXZMEXYOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80BN3O/c1-43-35-45(70(3,4)5)28-33-58(43)77(59-34-29-46(36-44(59)2)71(6,7)8)50-30-32-56-61(42-50)78(60-26-22-24-52-51-31-27-47(72(9,10)11)41-64(51)80-69(52)60)62-39-49(74(15,16)17)40-63-66(62)76(56)57-38-48(73(12,13)14)37-54-65-68(79(63)67(54)57)53-23-20-21-25-55(53)75(65,18)19/h20-42H,1-19H3.

What are the key properties of 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 1050.30 g/mol, XLogP of 19.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9,9-dimethyl-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 164771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).