11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene

C61H51BN2S2 — CID 174132196

About 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene

11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene (PubChem CID 174132196) has the molecular formula C61H51BN2S2 and a molecular weight of 887.04 g/mol. Its IUPAC name is 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene
• PubChem CID: 174132196
• Molecular Formula: C61H51BN2S2
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.36
• IUPAC Name: 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3cc4c(cc32)sc2ccccc24)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C61H51BN2S2/c1-59(2,3)38-23-27-40(28-24-38)63-50-34-45-42-18-12-14-20-48(42)61(7,8)55(45)54-46-33-44-43-19-13-15-21-51(43)65-53(44)35-49(46)64(41-29-25-39(26-30-41)60(4,5)6)62(56(50)54)58-57(63)47-32-37(22-31-52(47)66-58)36-16-10-9-11-17-36/h9-35H,1-8H3
• InChIKey: LVMOXEOJIXVNFH-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	16.55
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 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene?

The IUPAC name of 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene (CID 174132196) is 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene.

What is the SMILES notation for 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene?

The canonical SMILES for 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3cc4c(cc32)sc2ccccc24)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene?

The InChIKey is LVMOXEOJIXVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2S2/c1-59(2,3)38-23-27-40(28-24-38)63-50-34-45-42-18-12-14-20-48(42)61(7,8)55(45)54-46-33-44-43-19-13-15-21-51(43)65-53(44)35-49(46)64(41-29-25-39(26-30-41)60(4,5)6)62(56(50)54)58-57(63)47-32-37(22-31-52(47)66-58)36-16-10-9-11-17-36/h9-35H,1-8H3.

What are the key properties of 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene?

11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene has a molecular weight of 887.04 g/mol, XLogP of 16.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-7-phenyl-3,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene is sourced from PubChem (CID 174132196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).