N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline

C59H60BN — CID 143759700

IUPACN-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline
SMILESC/C=C(C(\C)=C(/CC)C1=C(C2CC2)C=CCC1)/c1ccc(B(c2ccc(/C(C)=C/C=C(\C)c3ccccc3)cc2)c2ccc(NC3=CCCC=C3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C59H60BN/c1-6-54(44(5)55(7-2)57-26-18-17-25-56(57)49-29-30-49)48-33-37-51(38-34-48)60(50-35-31-46(32-36-50)43(4)28-27-42(3)45-19-11-8-12-20-45)52-39-40-59(61-53-23-15-10-16-24-53)58(41-52)47-21-13-9-14-22-47/h6,8-9,11-15,17,19-25,27-28,31-41,49,61H,7,10,16,18,26,29-30H2,1-5H3/b42-27+,43-28+,54-6+,55-44+
InChIKeyPOKKGKHSFDMBAY-ZSOUYDBPSA-N
MW793.95 g/mol
LogP14.21
Rot. Bonds14

About N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline

N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline (PubChem CID 143759700) has the molecular formula C59H60BN and a molecular weight of 793.95 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline
PubChem CID143759700
Molecular FormulaC59H60BN
Molecular Weight793.95 g/mol
Exact Mass793.48
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline
SMILESC/C=C(C(\C)=C(/CC)C1=C(C2CC2)C=CCC1)/c1ccc(B(c2ccc(/C(C)=C/C=C(\C)c3ccccc3)cc2)c2ccc(NC3=CCCC=C3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C59H60BN/c1-6-54(44(5)55(7-2)57-26-18-17-25-56(57)49-29-30-49)48-33-37-51(38-34-48)60(50-35-31-46(32-36-50)43(4)28-27-42(3)45-19-11-8-12-20-45)52-39-40-59(61-53-23-15-10-16-24-53)58(41-52)47-21-13-9-14-22-47/h6,8-9,11-15,17,19-25,27-28,31-41,49,61H,7,10,16,18,26,29-30H2,1-5H3/b42-27+,43-28+,54-6+,55-44+
InChIKeyPOKKGKHSFDMBAY-ZSOUYDBPSA-N
XLogP14.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline (CID 143759700) is N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline is C/C=C(C(\C)=C(/CC)C1=C(C2CC2)C=CCC1)/c1ccc(B(c2ccc(/C(C)=C/C=C(\C)c3ccccc3)cc2)c2ccc(NC3=CCCC=C3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline?
The InChIKey is POKKGKHSFDMBAY-ZSOUYDBPSA-N. The full InChI is InChI=1S/C59H60BN/c1-6-54(44(5)55(7-2)57-26-18-17-25-56(57)49-29-30-49)48-33-37-51(38-34-48)60(50-35-31-46(32-36-50)43(4)28-27-42(3)45-19-11-8-12-20-45)52-39-40-59(61-53-23-15-10-16-24-53)58(41-52)47-21-13-9-14-22-47/h6,8-9,11-15,17,19-25,27-28,31-41,49,61H,7,10,16,18,26,29-30H2,1-5H3/b42-27+,43-28+,54-6+,55-44+.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline?
N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline has a molecular weight of 793.95 g/mol, XLogP of 14.21, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-[[4-[(2Z,4E)-5-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-4-methylhepta-2,4-dien-3-yl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]boranyl]-2-phenylaniline is sourced from PubChem (CID 143759700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).