30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene

C48H34BN3O — CID 177279120

About 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene

30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene (PubChem CID 177279120) has the molecular formula C48H34BN3O and a molecular weight of 679.63 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene
• PubChem CID: 177279120
• Molecular Formula: C48H34BN3O
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.28
• IUPAC Name: 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2cccc3c5ccc6c(c7ccccc7n6-c6ccccc6)c5n-4c23)cc1
• InChI: InChI=1S/C48H34BN3O/c1-48(2,3)29-23-25-31(26-24-29)51-39-20-12-21-40-43(39)49(47-46(51)35-16-8-10-22-41(35)53-47)36-18-11-17-32-33-27-28-38-42(45(33)52(40)44(32)36)34-15-7-9-19-37(34)50(38)30-13-5-4-6-14-30/h4-28H,1-3H3
• InChIKey: GXUIPUNCIBKPMY-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	10.54
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 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene?

The IUPAC name of 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene (CID 177279120) is 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2cccc3c5ccc6c(c7ccccc7n6-c6ccccc6)c5n-4c23)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene?

The InChIKey is GXUIPUNCIBKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34BN3O/c1-48(2,3)29-23-25-31(26-24-29)51-39-20-12-21-40-43(39)49(47-46(51)35-16-8-10-22-41(35)53-47)36-18-11-17-32-33-27-28-38-42(45(33)52(40)44(32)36)34-15-7-9-19-37(34)50(38)30-13-5-4-6-14-30/h4-28H,1-3H3.

What are the key properties of 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene?

30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene has a molecular weight of 679.63 g/mol, XLogP of 10.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-10-phenyl-22-oxa-1,10,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.04,9.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),4,6,8,12,15,17,19(36),21(29),23,25,27,31,33,35(37)-hexadecaene is sourced from PubChem (CID 177279120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).