N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C181H152B3N9O3S3 — CID 165099176

About N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 165099176) has the molecular formula C181H152B3N9O3S3 and a molecular weight of 2629.90 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 165099176
• Molecular Formula: C181H152B3N9O3S3
• Molecular Weight: 2629.90 g/mol
• Exact Mass: 2628.15
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1ccccc12.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C63H56BN3OS.2C59H48BN3OS/c1-37-33-52-56-53(34-37)67-57-47(59-58(67)46-15-11-12-20-54(46)68-59)17-13-18-49(57)64(56)48-32-30-43(65(41-26-21-38(22-27-41)61(2,3)4)42-28-23-39(24-29-42)62(5,6)7)36-51(48)66(52)50-19-14-16-45-44-31-25-40(63(8,9)10)35-55(44)69-60(45)50;1-35-32-49-53-50(33-35)63-54-44(56-55(63)43-15-8-10-20-51(43)64-56)17-12-18-46(54)60(53)45-31-30-40(34-48(45)62(49)47-19-13-16-42-41-14-9-11-21-52(41)65-57(42)47)61(38-26-22-36(23-27-38)58(2,3)4)39-28-24-37(25-29-39)59(5,6)7;1-35-32-48-54-49(33-35)63-55-43(57-56(63)41-14-8-10-19-50(41)64-57)16-12-17-45(55)60(54)44-31-30-40(34-47(44)62(48)46-18-13-21-52-53(46)42-15-9-11-20-51(42)65-52)61(38-26-22-36(23-27-38)58(2,3)4)39-28-24-37(25-29-39)59(5,6)7/h11-36H,1-10H3;2*8-34H,1-7H3
• InChIKey: YANJMQKLHWGNGY-UHFFFAOYSA-N
• XLogP: 45.95
• TPSA: 73.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2629.90
LogP ≤ 5	45.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 165099176) is N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1ccccc12.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is YANJMQKLHWGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56BN3OS.2C59H48BN3OS/c1-37-33-52-56-53(34-37)67-57-47(59-58(67)46-15-11-12-20-54(46)68-59)17-13-18-49(57)64(56)48-32-30-43(65(41-26-21-38(22-27-41)61(2,3)4)42-28-23-39(24-29-42)62(5,6)7)36-51(48)66(52)50-19-14-16-45-44-31-25-40(63(8,9)10)35-55(44)69-60(45)50;1-35-32-49-53-50(33-35)63-54-44(56-55(63)43-15-8-10-20-51(43)64-56)17-12-18-46(54)60(53)45-31-30-40(34-48(45)62(49)47-19-13-16-42-41-14-9-11-21-52(41)65-57(42)47)61(38-26-22-36(23-27-38)58(2,3)4)39-28-24-37(25-29-39)59(5,6)7;1-35-32-48-54-49(33-35)63-55-43(57-56(63)41-14-8-10-19-50(41)64-57)16-12-17-45(55)60(54)44-31-30-40(34-47(44)62(48)46-18-13-21-52-53(46)42-15-9-11-20-51(42)65-52)61(38-26-22-36(23-27-38)58(2,3)4)39-28-24-37(25-29-39)59(5,6)7/h11-36H,1-10H3;2*8-34H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 2629.90 g/mol, XLogP of 45.95, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-1-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-26-methyl-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 165099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).