21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C67H70BN3S — CID 164842466

About 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 164842466) has the molecular formula C67H70BN3S and a molecular weight of 960.20 g/mol. Its IUPAC name is 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 164842466
• Molecular Formula: C67H70BN3S
• Molecular Weight: 960.20 g/mol
• Exact Mass: 959.54
• IUPAC Name: 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C67H70BN3S/c1-41-36-55-60-56(37-41)71-61-48(66(10)30-14-15-31-67(66,71)11)19-16-20-52(61)68(60)51-29-26-44(40-54(51)70(55)53-21-17-23-58-59(53)45-18-12-13-22-57(45)72-58)69(42-24-27-46-49(38-42)64(6,7)34-32-62(46,2)3)43-25-28-47-50(39-43)65(8,9)35-33-63(47,4)5/h12-13,16-29,36-40H,14-15,30-35H2,1-11H3
• InChIKey: GZDUGTAOMGNBKU-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.20
LogP ≤ 5	16.89
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 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 164842466) is 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is GZDUGTAOMGNBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70BN3S/c1-41-36-55-60-56(37-41)71-61-48(66(10)30-14-15-31-67(66,71)11)19-16-20-52(61)68(60)51-29-26-44(40-54(51)70(55)53-21-17-23-58-59(53)45-18-12-13-22-57(45)72-58)69(42-24-27-46-49(38-42)64(6,7)34-32-62(46,2)3)43-25-28-47-50(39-43)65(8,9)35-33-63(47,4)5/h12-13,16-29,36-40H,14-15,30-35H2,1-11H3.

What are the key properties of 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 960.20 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 164842466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).