N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine

C62H58N2O — CID 143983980

IUPACN-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine
SMILESCCC1(CC)C(C)=C(/C=C\CN(c2ccccc2)C2C=CC=CCC2)c2ccc(/C=C/c3ccc(-c4c(N/C=C5/C=C\C=C/c6ccccc6O5)cccc4-c4ccccc4)cc3)cc21
InChIInChI=1S/C62H58N2O/c1-4-62(5-2)46(3)55(32-21-43-64(53-28-14-9-15-29-53)52-26-12-6-7-13-27-52)57-42-39-48(44-58(57)62)36-35-47-37-40-51(41-38-47)61-56(49-22-10-8-11-23-49)31-20-33-59(61)63-45-54-30-18-16-24-50-25-17-19-34-60(50)65-54/h6-12,14-26,28-42,44-45,52,63H,4-5,13,27,43H2,1-3H3/b24-16-,30-18-,32-21-,36-35+,54-45-
InChIKeyKTOBEUGXOQBOMD-GFMXQDNZSA-N
MW847.16 g/mol
LogP16.29
Rot. Bonds13

About N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine

N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine (PubChem CID 143983980) has the molecular formula C62H58N2O and a molecular weight of 847.16 g/mol. Its IUPAC name is N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine
PubChem CID143983980
Molecular FormulaC62H58N2O
Molecular Weight847.16 g/mol
Exact Mass846.45
IUPAC NameN-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine
SMILESCCC1(CC)C(C)=C(/C=C\CN(c2ccccc2)C2C=CC=CCC2)c2ccc(/C=C/c3ccc(-c4c(N/C=C5/C=C\C=C/c6ccccc6O5)cccc4-c4ccccc4)cc3)cc21
InChIInChI=1S/C62H58N2O/c1-4-62(5-2)46(3)55(32-21-43-64(53-28-14-9-15-29-53)52-26-12-6-7-13-27-52)57-42-39-48(44-58(57)62)36-35-47-37-40-51(41-38-47)61-56(49-22-10-8-11-23-49)31-20-33-59(61)63-45-54-30-18-16-24-50-25-17-19-34-60(50)65-54/h6-12,14-26,28-42,44-45,52,63H,4-5,13,27,43H2,1-3H3/b24-16-,30-18-,32-21-,36-35+,54-45-
InChIKeyKTOBEUGXOQBOMD-GFMXQDNZSA-N
XLogP16.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 516.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine?
The IUPAC name of N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine (CID 143983980) is N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine.
What is the SMILES notation for N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine?
The canonical SMILES for N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine is CCC1(CC)C(C)=C(/C=C\CN(c2ccccc2)C2C=CC=CCC2)c2ccc(/C=C/c3ccc(-c4c(N/C=C5/C=C\C=C/c6ccccc6O5)cccc4-c4ccccc4)cc3)cc21.
What is the InChIKey of N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine?
The InChIKey is KTOBEUGXOQBOMD-GFMXQDNZSA-N. The full InChI is InChI=1S/C62H58N2O/c1-4-62(5-2)46(3)55(32-21-43-64(53-28-14-9-15-29-53)52-26-12-6-7-13-27-52)57-42-39-48(44-58(57)62)36-35-47-37-40-51(41-38-47)61-56(49-22-10-8-11-23-49)31-20-33-59(61)63-45-54-30-18-16-24-50-25-17-19-34-60(50)65-54/h6-12,14-26,28-42,44-45,52,63H,4-5,13,27,43H2,1-3H3/b24-16-,30-18-,32-21-,36-35+,54-45-.
What are the key properties of N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine?
N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine has a molecular weight of 847.16 g/mol, XLogP of 16.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[5-[(E)-2-[4-[2-[[(Z)-[(3Z,5Z)-1-benzoxocin-2-ylidene]methyl]amino]-6-phenylphenyl]phenyl]ethenyl]-3,3-diethyl-2-methylinden-1-yl]prop-2-enyl]-N-phenylcyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 143983980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).