(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile

C49H33N3 — CID 144924661

IUPAC(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile
SMILES[H]/N=C/C(=C\C(=C)C#N)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(C(=C)/C=C\CC#N)cc4)ccc2-3)cc1
InChIInChI=1S/C49H33N3/c1-32(30-51)27-40(31-52)37-20-18-36(19-21-37)39-23-25-44-43-24-22-38(35-16-14-34(15-17-35)33(2)9-7-8-26-50)28-47(43)49(48(44)29-39)45-12-5-3-10-41(45)42-11-4-6-13-46(42)49/h3-7,9-25,27-29,31,52H,1-2,8H2/b9-7-,40-27+,52-31+
InChIKeyLIGADRVDJHRWOD-HCRSLERZSA-N
MW663.82 g/mol
LogP11.96
Rot. Bonds8

About (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile

(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile (PubChem CID 144924661) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile.

Molecular Properties

Compound Name(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile
PubChem CID144924661
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile
SMILES[H]/N=C/C(=C\C(=C)C#N)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(C(=C)/C=C\CC#N)cc4)ccc2-3)cc1
InChIInChI=1S/C49H33N3/c1-32(30-51)27-40(31-52)37-20-18-36(19-21-37)39-23-25-44-43-24-22-38(35-16-14-34(15-17-35)33(2)9-7-8-26-50)28-47(43)49(48(44)29-39)45-12-5-3-10-41(45)42-11-4-6-13-46(42)49/h3-7,9-25,27-29,31,52H,1-2,8H2/b9-7-,40-27+,52-31+
InChIKeyLIGADRVDJHRWOD-HCRSLERZSA-N
XLogP11.96
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile
CID 144924807
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
CID 144924647
(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924907
(2E)-4-[4-[6-[4-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]phenyl]naphthalen-2-yl]phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924715
(3E,5Z)-6-amino-4-[6-(9,9-diphenylfluoren-2-yl)-2-pyridinyl]hexa-3,5-dienenitrile
CID 144924992
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
CID 144925213
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile?
The IUPAC name of (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile (CID 144924661) is (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile.
What is the SMILES notation for (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile?
The canonical SMILES for (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile is [H]/N=C/C(=C\C(=C)C#N)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(C(=C)/C=C\CC#N)cc4)ccc2-3)cc1.
What is the InChIKey of (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile?
The InChIKey is LIGADRVDJHRWOD-HCRSLERZSA-N. The full InChI is InChI=1S/C49H33N3/c1-32(30-51)27-40(31-52)37-20-18-36(19-21-37)39-23-25-44-43-24-22-38(35-16-14-34(15-17-35)33(2)9-7-8-26-50)28-47(43)49(48(44)29-39)45-12-5-3-10-41(45)42-11-4-6-13-46(42)49/h3-7,9-25,27-29,31,52H,1-2,8H2/b9-7-,40-27+,52-31+.
What are the key properties of (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile?
(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile has a molecular weight of 663.82 g/mol, XLogP of 11.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile is sourced from PubChem (CID 144924661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).