37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene

C65H57BN2OS — CID 174131538

About 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene

37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene (PubChem CID 174131538) has the molecular formula C65H57BN2OS and a molecular weight of 925.06 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
• PubChem CID: 174131538
• Molecular Formula: C65H57BN2OS
• Molecular Weight: 925.06 g/mol
• Exact Mass: 924.43
• IUPAC Name: 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C65H57BN2OS/c1-62(2,3)40-24-26-41(27-25-40)68-54-37-52-45(43-19-13-15-21-50(43)65(52,8)9)35-46(54)47-36-48-44-20-14-16-22-55(44)69-60(48)59-57(47)66(68)61-58(49-33-39(23-30-56(49)70-61)38-17-11-10-12-18-38)67(59)42-28-29-51-53(34-42)64(6,7)32-31-63(51,4)5/h10-30,33-37H,31-32H2,1-9H3
• InChIKey: MHMVTQQTKGMGPS-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.06
LogP ≤ 5	17.13
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 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The IUPAC name of 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene (CID 174131538) is 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene.

What is the SMILES notation for 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The canonical SMILES for 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The InChIKey is MHMVTQQTKGMGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57BN2OS/c1-62(2,3)40-24-26-41(27-25-40)68-54-37-52-45(43-19-13-15-21-50(43)65(52,8)9)35-46(54)47-36-48-44-20-14-16-22-55(44)69-60(48)59-57(47)66(68)61-58(49-33-39(23-30-56(49)70-61)38-17-11-10-12-18-38)67(59)42-28-29-51-53(34-42)64(6,7)32-31-63(51,4)5/h10-30,33-37H,31-32H2,1-9H3.

What are the key properties of 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene has a molecular weight of 925.06 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene is sourced from PubChem (CID 174131538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).