17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

C51H36BNO — CID 155637137

IUPAC17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
SMILESCC(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2
InChIInChI=1S/C51H36BNO/c1-32(2)35-30-47-49-48(31-35)54-51-43(40-23-12-11-21-38(40)34-18-7-4-8-19-34)28-36(39-22-10-9-20-37(39)33-16-5-3-6-17-33)29-45(51)52(49)44-26-15-25-42-41-24-13-14-27-46(41)53(47)50(42)44/h3-32H,1-2H3
InChIKeyAULVVRDQOBYSRR-UHFFFAOYSA-N
MW689.67 g/mol
LogP11.51
Rot. Bonds5

About 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 155637137) has the molecular formula C51H36BNO and a molecular weight of 689.67 g/mol. Its IUPAC name is 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
PubChem CID155637137
Molecular FormulaC51H36BNO
Molecular Weight689.67 g/mol
Exact Mass689.29
IUPAC Name17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
SMILESCC(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2
InChIInChI=1S/C51H36BNO/c1-32(2)35-30-47-49-48(31-35)54-51-43(40-23-12-11-21-38(40)34-18-7-4-8-19-34)28-36(39-22-10-9-20-37(39)33-16-5-3-6-17-33)29-45(51)52(49)44-26-15-25-42-41-24-13-14-27-46(41)53(47)50(42)44/h3-32H,1-2H3
InChIKeyAULVVRDQOBYSRR-UHFFFAOYSA-N
XLogP11.51
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The IUPAC name of 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (CID 155637137) is 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.
What is the SMILES notation for 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The canonical SMILES for 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is CC(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2.
What is the InChIKey of 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
The InChIKey is AULVVRDQOBYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36BNO/c1-32(2)35-30-47-49-48(31-35)54-51-43(40-23-12-11-21-38(40)34-18-7-4-8-19-34)28-36(39-22-10-9-20-37(39)33-16-5-3-6-17-33)29-45(51)52(49)44-26-15-25-42-41-24-13-14-27-46(41)53(47)50(42)44/h3-32H,1-2H3.
What are the key properties of 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?
17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 689.67 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 155637137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).