13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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

C66H70BN3O — CID 164770408

About 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 164770408) has the molecular formula C66H70BN3O and a molecular weight of 932.12 g/mol. Its IUPAC name is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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: 164770408
• Molecular Formula: C66H70BN3O
• Molecular Weight: 932.12 g/mol
• Exact Mass: 931.56
• IUPAC Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)cc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C66H70BN3O/c1-39-32-55-58-56(33-39)70-59-48(61-60(70)47-18-16-17-19-57(47)71-61)35-43(64(9,10)11)36-52(59)67(58)51-29-28-46(37-54(51)69(55)53-38-50-49(34-40(53)2)65(12,13)30-31-66(50,14)15)68(44-24-20-41(21-25-44)62(3,4)5)45-26-22-42(23-27-45)63(6,7)8/h16-29,32-38H,30-31H2,1-15H3
• InChIKey: LHTNJZMCHRIUHN-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.12
LogP ≤ 5	16.47
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-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 164770408) is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)cc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 LHTNJZMCHRIUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70BN3O/c1-39-32-55-58-56(33-39)70-59-48(61-60(70)47-18-16-17-19-57(47)71-61)35-43(64(9,10)11)36-52(59)67(58)51-29-28-46(37-54(51)69(55)53-38-50-49(34-40(53)2)65(12,13)30-31-66(50,14)15)68(44-24-20-41(21-25-44)62(3,4)5)45-26-22-42(23-27-45)63(6,7)8/h16-29,32-38H,30-31H2,1-15H3.

What are the key properties of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 932.12 g/mol, XLogP of 16.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 164770408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).