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

C62H51BN2O2S — CID 174131802

About 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 174131802) has the molecular formula C62H51BN2O2S and a molecular weight of 898.98 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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: 174131802
• Molecular Formula: C62H51BN2O2S
• Molecular Weight: 898.98 g/mol
• Exact Mass: 898.38
• IUPAC Name: 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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: CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)sc2ccccc24)cc1
• InChI: InChI=1S/C62H51BN2O2S/c1-60(2,3)38-22-24-39(25-23-38)65-49-35-54-43(42-18-12-14-20-53(42)68-54)33-45(49)55-56-50(34-44-41-17-11-13-19-51(41)66-58(44)55)64(40-26-27-47-48(32-40)62(6,7)30-29-61(47,4)5)57-46-31-37(36-15-9-8-10-16-36)21-28-52(46)67-59(57)63(56)65/h8-28,31-35H,29-30H2,1-7H3
• InChIKey: AKXXSICFIAYINC-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.98
LogP ≤ 5	16.72
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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 174131802) is 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)sc2ccccc24)cc1.

What is the InChIKey of 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 AKXXSICFIAYINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2O2S/c1-60(2,3)38-22-24-39(25-23-38)65-49-35-54-43(42-18-12-14-20-53(42)68-54)33-45(49)55-56-50(34-44-41-17-11-13-19-51(41)66-58(44)55)64(40-26-27-47-48(32-40)62(6,7)30-29-61(47,4)5)57-46-31-37(36-15-9-8-10-16-36)21-28-52(46)67-59(57)63(56)65/h8-28,31-35H,29-30H2,1-7H3.

What are the key properties of 37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 898.98 g/mol, XLogP of 16.72, 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)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-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 174131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).