27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene

C49H37BN2OS — CID 174130486

About 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene

27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene (PubChem CID 174130486) has the molecular formula C49H37BN2OS and a molecular weight of 712.73 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
• PubChem CID: 174130486
• Molecular Formula: C49H37BN2OS
• Molecular Weight: 712.73 g/mol
• Exact Mass: 712.27
• IUPAC Name: 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc5c(oc6ccccc65)c(c43)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C49H37BN2OS/c1-48(2,3)28-21-23-29(24-22-28)52-39-25-32-31-14-7-11-20-42(31)54-43(32)27-34(39)44-45-40(26-33-30-13-6-10-19-41(30)53-47(33)44)51-38-18-9-8-15-35(38)49(4,5)36-16-12-17-37(46(36)51)50(45)52/h6-27H,1-5H3
• InChIKey: QYZFSVDHXWKRGH-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.73
LogP ≤ 5	12.60
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 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene (CID 174130486) is 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc5c(oc6ccccc65)c(c43)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The InChIKey is QYZFSVDHXWKRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BN2OS/c1-48(2,3)28-21-23-29(24-22-28)52-39-25-32-31-14-7-11-20-42(31)54-43(32)27-34(39)44-45-40(26-33-30-13-6-10-19-41(30)53-47(33)44)51-38-18-9-8-15-35(38)49(4,5)36-16-12-17-37(46(36)51)50(45)52/h6-27H,1-5H3.

What are the key properties of 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene has a molecular weight of 712.73 g/mol, XLogP of 12.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene is sourced from PubChem (CID 174130486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).