37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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

C63H53BN2O2S — CID 174131649

About 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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

37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 174131649) has the molecular formula C63H53BN2O2S and a molecular weight of 913.01 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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: 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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: 174131649
• Molecular Formula: C63H53BN2O2S
• Molecular Weight: 913.01 g/mol
• Exact Mass: 912.39
• IUPAC Name: 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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: Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3sc5cc(-c6ccccc6)ccc5c31)N(c1ccc(C(C)(C)C)cc1)c1cc3oc5ccccc5c3cc1-4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H53BN2O2S/c1-36-30-47-48(63(7,8)29-28-62(47,5)6)34-49(36)65-51-33-45-42-19-13-15-21-53(42)68-59(45)56-46-32-44-41-18-12-14-20-52(41)67-54(44)35-50(46)66(40-25-23-39(24-26-40)61(2,3)4)64(57(51)56)60-58(65)43-27-22-38(31-55(43)69-60)37-16-10-9-11-17-37/h9-27,30-35H,28-29H2,1-8H3
• InChIKey: HBAJFMPHAIPFAO-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.01
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 174131649) is 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3sc5cc(-c6ccccc6)ccc5c31)N(c1ccc(C(C)(C)C)cc1)c1cc3oc5ccccc5c3cc1-4)C(C)(C)CCC2(C)C.

What is the InChIKey of 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 HBAJFMPHAIPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53BN2O2S/c1-36-30-47-48(63(7,8)29-28-62(47,5)6)34-49(36)65-51-33-45-42-19-13-15-21-53(42)68-59(45)56-46-32-44-41-18-12-14-20-52(41)67-54(44)35-50(46)66(40-25-23-39(24-26-40)61(2,3)4)64(57(51)56)60-58(65)43-27-22-38(31-55(43)69-60)37-16-10-9-11-17-37/h9-27,30-35H,28-29H2,1-8H3.

What are the key properties of 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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?

37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 913.01 g/mol, XLogP of 17.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-tert-butylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-phenyl-21,33-dioxa-3-thia-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 174131649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).