5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene

C110H71BN2O — CID 176851253

About 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene

5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene (PubChem CID 176851253) has the molecular formula C110H71BN2O and a molecular weight of 1447.60 g/mol. Its IUPAC name is 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene
• PubChem CID: 176851253
• Molecular Formula: C110H71BN2O
• Molecular Weight: 1447.60 g/mol
• Exact Mass: 1446.57
• IUPAC Name: 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(N3c4cc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)ccc4B4c5ccc(-c6ccc7c(c6)-c6ccccc6C7(c6ccccc6)c6ccccc6)cc5N(c5cc(-c6ccccc6)ccc5-c5ccccc5)c5c4c3cc3c5oc4ccccc43)c2)cc1
• InChI: InChI=1S/C110H71BN2O/c1-9-31-72(32-10-1)78-53-59-86(74-35-13-3-14-36-74)100(67-78)112-102-69-80(76-55-61-96-91(65-76)88-47-25-28-50-94(88)109(96,82-39-17-5-18-40-82)83-41-19-6-20-42-83)57-63-98(102)111-99-64-58-81(77-56-62-97-92(66-77)89-48-26-29-51-95(89)110(97,84-43-21-7-22-44-84)85-45-23-8-24-46-85)70-103(99)113(107-106(111)104(112)71-93-90-49-27-30-52-105(90)114-108(93)107)101-68-79(73-33-11-2-12-34-73)54-60-87(101)75-37-15-4-16-38-75/h1-71H
• InChIKey: LWVGFRIIHDAGHC-UHFFFAOYSA-N
• XLogP: 26.40
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.60
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene?

The IUPAC name of 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene (CID 176851253) is 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene.

What is the SMILES notation for 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene?

The canonical SMILES for 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene is c1ccc(-c2ccc(-c3ccccc3)c(N3c4cc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)ccc4B4c5ccc(-c6ccc7c(c6)-c6ccccc6C7(c6ccccc6)c6ccccc6)cc5N(c5cc(-c6ccccc6)ccc5-c5ccccc5)c5c4c3cc3c5oc4ccccc43)c2)cc1.

What is the InChIKey of 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene?

The InChIKey is LWVGFRIIHDAGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H71BN2O/c1-9-31-72(32-10-1)78-53-59-86(74-35-13-3-14-36-74)100(67-78)112-102-69-80(76-55-61-96-91(65-76)88-47-25-28-50-94(88)109(96,82-39-17-5-18-40-82)83-41-19-6-20-42-83)57-63-98(102)111-99-64-58-81(77-56-62-97-92(66-77)89-48-26-29-51-95(89)110(97,84-43-21-7-22-44-84)85-45-23-8-24-46-85)70-103(99)113(107-106(111)104(112)71-93-90-49-27-30-52-105(90)114-108(93)107)101-68-79(73-33-11-2-12-34-73)54-60-87(101)75-37-15-4-16-38-75/h1-71H.

What are the key properties of 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene?

5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene has a molecular weight of 1447.60 g/mol, XLogP of 26.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13-bis(9,9-diphenylfluoren-3-yl)-2,16-bis(2,5-diphenylphenyl)-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene is sourced from PubChem (CID 176851253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).