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

C64H63BN2O2 — CID 174131446

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

7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 174131446) has the molecular formula C64H63BN2O2 and a molecular weight of 903.03 g/mol. Its IUPAC name is 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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: 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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: 174131446
• Molecular Formula: C64H63BN2O2
• Molecular Weight: 903.03 g/mol
• Exact Mass: 902.50
• IUPAC Name: 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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(c3oc5ccc(C(C)(C)C)cc5c31)N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)-c1ccccc1C3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C64H63BN2O2/c1-36-30-48-49(63(10,11)29-28-62(48,8)9)35-50(36)66-52-33-43-41-19-15-17-21-53(41)68-58(43)55-44-32-42-40-18-14-16-20-46(40)64(12,13)47(42)34-51(44)67(39-25-22-37(23-26-39)60(2,3)4)65(56(52)55)59-57(66)45-31-38(61(5,6)7)24-27-54(45)69-59/h14-27,30-35H,28-29H2,1-13H3
• InChIKey: GYAJHNUCWSCYIZ-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.03
LogP ≤ 5	16.60
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 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 174131446) is 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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(c3oc5ccc(C(C)(C)C)cc5c31)N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)-c1ccccc1C3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 GYAJHNUCWSCYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63BN2O2/c1-36-30-48-49(63(10,11)29-28-62(48,8)9)35-50(36)66-52-33-43-41-19-15-17-21-53(41)68-58(43)55-44-32-42-40-18-14-16-20-46(40)64(12,13)47(42)34-51(44)67(39-25-22-37(23-26-39)60(2,3)4)65(56(52)55)59-57(66)45-31-38(61(5,6)7)24-27-54(45)69-59/h14-27,30-35H,28-29H2,1-13H3.

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

7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 903.03 g/mol, XLogP of 16.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-37-(4-tert-butylphenyl)-33,33-dimethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-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 174131446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).