N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene

C86H63BCl2N4O2S2 — CID 165059968

About N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene

N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene (PubChem CID 165059968) has the molecular formula C86H63BCl2N4O2S2 and a molecular weight of 1330.33 g/mol. Its IUPAC name is N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene.

Molecular Properties

• Compound Name: N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene
• PubChem CID: 165059968
• Molecular Formula: C86H63BCl2N4O2S2
• Molecular Weight: 1330.33 g/mol
• Exact Mass: 1328.39
• IUPAC Name: N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene
• SMILES: Cc1cc(N(c2cccc(Cl)c2)c2cccc3c2oc2ccccc23)cc(-n2c3ccc(C(C)(C)C)cc3c3sc4ccccc4c32)c1.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(Cl)cc1N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C43H30BClN2OS.C43H33ClN2OS/c1-23-18-34-38-35(19-23)47-39-29(42-40(47)28-11-6-8-15-37(28)49-42)20-24(43(2,3)4)21-31(39)44(38)30-17-16-25(45)22-33(30)46(34)32-13-9-12-27-26-10-5-7-14-36(26)48-41(27)32;1-26-21-30(45(29-12-9-11-28(44)24-29)37-16-10-15-33-32-13-5-7-17-38(32)47-41(33)37)25-31(22-26)46-36-20-19-27(43(2,3)4)23-35(36)42-40(46)34-14-6-8-18-39(34)48-42/h5-22H,1-4H3;5-25H,1-4H3
• InChIKey: RARBFZZILRATHH-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 42.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.33
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene?

The IUPAC name of N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene (CID 165059968) is N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene.

What is the SMILES notation for N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene?

The canonical SMILES for N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene is Cc1cc(N(c2cccc(Cl)c2)c2cccc3c2oc2ccccc23)cc(-n2c3ccc(C(C)(C)C)cc3c3sc4ccccc4c32)c1.Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4sc5ccccc5c41)B3c1ccc(Cl)cc1N2c1cccc2c1oc1ccccc12.

What is the InChIKey of N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene?

The InChIKey is RARBFZZILRATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BClN2OS.C43H33ClN2OS/c1-23-18-34-38-35(19-23)47-39-29(42-40(47)28-11-6-8-15-37(28)49-42)20-24(43(2,3)4)21-31(39)44(38)30-17-16-25(45)22-33(30)46(34)32-13-9-12-27-26-10-5-7-14-36(26)48-41(27)32;1-26-21-30(45(29-12-9-11-28(44)24-29)37-16-10-15-33-32-13-5-7-17-38(32)47-41(33)37)25-31(22-26)46-36-20-19-27(43(2,3)4)23-35(36)42-40(46)34-14-6-8-18-39(34)48-42/h5-22H,1-4H3;5-25H,1-4H3.

What are the key properties of N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene?

N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene has a molecular weight of 1330.33 g/mol, XLogP of 24.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-tert-butyl-[1]benzothiolo[3,2-b]indol-10-yl)-5-methylphenyl]-N-(3-chlorophenyl)dibenzofuran-4-amine;13-tert-butyl-20-chloro-23-dibenzofuran-4-yl-26-methyl-9-thia-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)-tridecaene is sourced from PubChem (CID 165059968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).