(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C54H30B2F8N2O2 — CID 139173409

IUPAC(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1c(F)c(F)c([B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c(-c2c(F)c(F)c(F)c(F)c2[B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c1F
InChIInChI=1S/C54H30B2F8N2O2/c57-45-41(43(47(59)51(63)49(45)61)55(37-25-9-7-23-35(37)31-15-3-1-4-16-31)65-29-13-21-33-19-11-27-39(67-55)53(33)65)42-44(48(60)52(64)50(62)46(42)58)56(38-26-10-8-24-36(38)32-17-5-2-6-18-32)66-30-14-22-34-20-12-28-40(68-56)54(34)66/h1-30H/t55-,56-/m0/s1
InChIKeyFNSWREIMGIPBJP-ATMVKLMESA-N
MW912.45 g/mol
LogP9.68
Rot. Bonds7

About (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139173409) has the molecular formula C54H30B2F8N2O2 and a molecular weight of 912.45 g/mol. Its IUPAC name is (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139173409
Molecular FormulaC54H30B2F8N2O2
Molecular Weight912.45 g/mol
Exact Mass912.24
IUPAC Name(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1c(F)c(F)c([B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c(-c2c(F)c(F)c(F)c(F)c2[B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c1F
InChIInChI=1S/C54H30B2F8N2O2/c57-45-41(43(47(59)51(63)49(45)61)55(37-25-9-7-23-35(37)31-15-3-1-4-16-31)65-29-13-21-33-19-11-27-39(67-55)53(33)65)42-44(48(60)52(64)50(62)46(42)58)56(38-26-10-8-24-36(38)32-17-5-2-6-18-32)66-30-14-22-34-20-12-28-40(68-56)54(34)66/h1-30H/t55-,56-/m0/s1
InChIKeyFNSWREIMGIPBJP-ATMVKLMESA-N
XLogP9.68
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.45
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139173409) is (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Fc1c(F)c(F)c([B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c(-c2c(F)c(F)c(F)c(F)c2[B@-]2(c3ccccc3-c3ccccc3)Oc3cccc4ccc[n+]2c34)c1F.
What is the InChIKey of (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is FNSWREIMGIPBJP-ATMVKLMESA-N. The full InChI is InChI=1S/C54H30B2F8N2O2/c57-45-41(43(47(59)51(63)49(45)61)55(37-25-9-7-23-35(37)31-15-3-1-4-16-31)65-29-13-21-33-19-11-27-39(67-55)53(33)65)42-44(48(60)52(64)50(62)46(42)58)56(38-26-10-8-24-36(38)32-17-5-2-6-18-32)66-30-14-22-34-20-12-28-40(68-56)54(34)66/h1-30H/t55-,56-/m0/s1.
What are the key properties of (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
(2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 912.45 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylphenyl)-2-[2,3,4,5-tetrafluoro-6-[2,3,4,5-tetrafluoro-6-[(2S)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139173409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).