13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine

C72H82BN3 — CID 164770964

About 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine

13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine (PubChem CID 164770964) has the molecular formula C72H82BN3 and a molecular weight of 1000.28 g/mol. Its IUPAC name is 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine.

Molecular Properties

• Compound Name: 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine
• PubChem CID: 164770964
• Molecular Formula: C72H82BN3
• Molecular Weight: 1000.28 g/mol
• Exact Mass: 999.66
• IUPAC Name: 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C72H82BN3/c1-43-36-54-55(71(16,17)35-34-70(54,14)15)42-58(43)75-59-39-46(68(8,9)10)28-33-56(59)73-57-38-47(69(11,12)13)37-52-62-65(51-22-20-21-23-53(51)72(62,18)19)76(64(52)57)61-41-50(40-60(75)63(61)73)74(48-29-24-44(25-30-48)66(2,3)4)49-31-26-45(27-32-49)67(5,6)7/h20-33,36-42H,34-35H2,1-19H3
• InChIKey: MVDWWFIVBMJAAE-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.28
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine?

The IUPAC name of 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine (CID 164770964) is 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine.

What is the SMILES notation for 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine?

The canonical SMILES for 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C.

What is the InChIKey of 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine?

The InChIKey is MVDWWFIVBMJAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82BN3/c1-43-36-54-55(71(16,17)35-34-70(54,14)15)42-58(43)75-59-39-46(68(8,9)10)28-33-56(59)73-57-38-47(69(11,12)13)37-52-62-65(51-22-20-21-23-53(51)72(62,18)19)76(64(52)57)61-41-50(40-60(75)63(61)73)74(48-29-24-44(25-30-48)66(2,3)4)49-31-26-45(27-32-49)67(5,6)7/h20-33,36-42H,34-35H2,1-19H3.

What are the key properties of 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine?

13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine has a molecular weight of 1000.28 g/mol, XLogP of 17.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-26-amine is sourced from PubChem (CID 164770964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).