7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene

C59H55BN2OS — CID 174133778

About 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene

7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene (PubChem CID 174133778) has the molecular formula C59H55BN2OS and a molecular weight of 850.98 g/mol. Its IUPAC name is 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene
• PubChem CID: 174133778
• Molecular Formula: C59H55BN2OS
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.41
• IUPAC Name: 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3cc4sc6ccccc6c4cc32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C59H55BN2OS/c1-56(2,3)34-20-25-37(26-21-34)61-47-32-42-39-16-12-14-18-45(39)59(10,11)52(42)51-43-33-50-41(40-17-13-15-19-49(40)64-50)31-46(43)62(38-27-22-35(23-28-38)57(4,5)6)60(53(47)51)55-54(61)44-30-36(58(7,8)9)24-29-48(44)63-55/h12-33H,1-11H3
• InChIKey: BLRWUDBKQLSWJH-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	15.71
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-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene?

The IUPAC name of 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene (CID 174133778) is 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene.

What is the SMILES notation for 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene?

The canonical SMILES for 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c43)-c3cc4sc6ccccc6c4cc32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene?

The InChIKey is BLRWUDBKQLSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2OS/c1-56(2,3)34-20-25-37(26-21-34)61-47-32-42-39-16-12-14-18-45(39)59(10,11)52(42)51-43-33-50-41(40-17-13-15-19-49(40)64-50)31-46(43)62(38-27-22-35(23-28-38)57(4,5)6)60(53(47)51)55-54(61)44-30-36(58(7,8)9)24-29-48(44)63-55/h12-33H,1-11H3.

What are the key properties of 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene?

7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene has a molecular weight of 850.98 g/mol, XLogP of 15.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11,37-bis(4-tert-butylphenyl)-21,21-dimethyl-3-oxa-27-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.028,33]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,28,30,32,34-hexadecaene is sourced from PubChem (CID 174133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).