2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile

C59H39N5 — CID 121342166

IUPAC2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile
SMILESC=C1/C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)\C=C/CN(c2cc(C#N)c3ccccc3n2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C59H39N5/c1-39-33-40(42-27-30-57-51(35-42)48-21-9-12-24-55(48)63(57)45-16-4-2-5-17-45)15-14-32-62(59-37-44(38-60)47-20-8-11-23-53(47)61-59)54-29-26-41(34-50(39)54)43-28-31-58-52(36-43)49-22-10-13-25-56(49)64(58)46-18-6-3-7-19-46/h2-31,33-37H,1,32H2/b15-14-,40-33+
InChIKeyMHJOZTZNFXXUBR-JIVCABKKSA-N
MW818.00 g/mol
LogP14.77
Rot. Bonds5

About 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile

2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile (PubChem CID 121342166) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile
PubChem CID121342166
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile
SMILESC=C1/C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)\C=C/CN(c2cc(C#N)c3ccccc3n2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C59H39N5/c1-39-33-40(42-27-30-57-51(35-42)48-21-9-12-24-55(48)63(57)45-16-4-2-5-17-45)15-14-32-62(59-37-44(38-60)47-20-8-11-23-53(47)61-59)54-29-26-41(34-50(39)54)43-28-31-58-52(36-43)49-22-10-13-25-56(49)64(58)46-18-6-3-7-19-46/h2-31,33-37H,1,32H2/b15-14-,40-33+
InChIKeyMHJOZTZNFXXUBR-JIVCABKKSA-N
XLogP14.77
TPSA49.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile?
The IUPAC name of 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile (CID 121342166) is 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile?
The canonical SMILES for 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile is C=C1/C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)\C=C/CN(c2cc(C#N)c3ccccc3n2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.
What is the InChIKey of 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile?
The InChIKey is MHJOZTZNFXXUBR-JIVCABKKSA-N. The full InChI is InChI=1S/C59H39N5/c1-39-33-40(42-27-30-57-51(35-42)48-21-9-12-24-55(48)63(57)45-16-4-2-5-17-45)15-14-32-62(59-37-44(38-60)47-20-8-11-23-53(47)61-59)54-29-26-41(34-50(39)54)43-28-31-58-52(36-43)49-22-10-13-25-56(49)64(58)46-18-6-3-7-19-46/h2-31,33-37H,1,32H2/b15-14-,40-33+.
What are the key properties of 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile?
2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile has a molecular weight of 818.00 g/mol, XLogP of 14.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-7-methylidene-5,9-bis(9-phenylcarbazol-3-yl)-2H-1-benzazonin-1-yl]quinoline-4-carbonitrile is sourced from PubChem (CID 121342166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).