11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C63H55BN2O2S2 — CID 171604651

About 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 171604651) has the molecular formula C63H55BN2O2S2 and a molecular weight of 947.09 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 171604651
• Molecular Formula: C63H55BN2O2S2
• Molecular Weight: 947.09 g/mol
• Exact Mass: 946.38
• IUPAC Name: 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)ccc(-c4csc5ccccc45)c1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1c(C)ccc(-c2csc3ccccc23)c1C
• InChI: InChI=1S/C63H55BN2O2S2/c1-34-28-49-55-50(29-34)66(57-36(3)21-25-42(38(57)5)48-33-70-54-19-15-13-17-44(48)54)59-46-31-40(63(9,10)11)23-27-52(46)68-61(59)64(55)60-58(45-30-39(62(6,7)8)22-26-51(45)67-60)65(49)56-35(2)20-24-41(37(56)4)47-32-69-53-18-14-12-16-43(47)53/h12-33H,1-11H3
• InChIKey: NDOMODIRJIIYFV-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.09
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 171604651) is 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is Cc1cc2c3c(c1)N(c1c(C)ccc(-c4csc5ccccc45)c1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1c(C)ccc(-c2csc3ccccc23)c1C.

What is the InChIKey of 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is NDOMODIRJIIYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2O2S2/c1-34-28-49-55-50(29-34)66(57-36(3)21-25-42(38(57)5)48-33-70-54-19-15-13-17-44(48)54)59-46-31-40(63(9,10)11)23-27-52(46)68-61(59)64(55)60-58(45-30-39(62(6,7)8)22-26-51(45)67-60)65(49)56-35(2)20-24-41(37(56)4)47-32-69-53-18-14-12-16-43(47)53/h12-33H,1-11H3.

What are the key properties of 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 947.09 g/mol, XLogP of 17.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-7,21-ditert-butyl-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171604651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).