18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

C60H37BN2O2 — CID 176828500

About 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (PubChem CID 176828500) has the molecular formula C60H37BN2O2 and a molecular weight of 828.78 g/mol. Its IUPAC name is 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 176828500
• Molecular Formula: C60H37BN2O2
• Molecular Weight: 828.78 g/mol
• Exact Mass: 828.29
• IUPAC Name: 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2cc4oc6ccccc6c4cc2N3c2ccccc2-c2ccccc2)oc2ccccc25)cc1
• InChI: InChI=1S/C60H37BN2O2/c1-4-18-38(19-5-1)41-32-54-60-55(33-41)63(51-29-15-11-25-43(51)40-22-8-3-9-23-40)53-35-47-45-27-13-17-31-57(45)65-59(47)37-49(53)61(60)48-36-58-46(44-26-12-16-30-56(44)64-58)34-52(48)62(54)50-28-14-10-24-42(50)39-20-6-2-7-21-39/h1-37H
• InChIKey: ONOIJBVCLROBKW-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.78
LogP ≤ 5	14.57
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 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (CID 176828500) is 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2cc5c(cc2B4c2cc4oc6ccccc6c4cc2N3c2ccccc2-c2ccccc2)oc2ccccc25)cc1.

What is the InChIKey of 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The InChIKey is ONOIJBVCLROBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37BN2O2/c1-4-18-38(19-5-1)41-32-54-60-55(33-41)63(51-29-15-11-25-43(51)40-22-8-3-9-23-40)53-35-47-45-27-13-17-31-57(45)65-59(47)37-49(53)61(60)48-36-58-46(44-26-12-16-30-56(44)64-58)34-52(48)62(54)50-28-14-10-24-42(50)39-20-6-2-7-21-39/h1-37H.

What are the key properties of 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene has a molecular weight of 828.78 g/mol, XLogP of 14.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-15,21-bis(2-phenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 176828500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).