N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine

C42H32N2 — CID 143476023

IUPACN-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine
SMILESC=CC1=C(C=C)C(/C=C(\C=C/C)N(c2ccccc2)c2ccc3c(c2)C2(C4=C3C=CC4)c3ccccc3-c3ccccc32)=N1
InChIInChI=1S/C42H32N2/c1-4-15-29(27-41-31(5-2)40(6-3)43-41)44(28-16-8-7-9-17-28)30-24-25-35-34-20-14-23-38(34)42(39(35)26-30)36-21-12-10-18-32(36)33-19-11-13-22-37(33)42/h4-22,24-27H,2-3,23H2,1H3/b15-4-,29-27+
InChIKeyQZDLROUOIJBORD-ILDUECNSSA-N
MW564.73 g/mol
LogP10.41
Rot. Bonds7

About N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine

N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine (PubChem CID 143476023) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine.

Molecular Properties

Compound NameN-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine
PubChem CID143476023
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC NameN-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine
SMILESC=CC1=C(C=C)C(/C=C(\C=C/C)N(c2ccccc2)c2ccc3c(c2)C2(C4=C3C=CC4)c3ccccc3-c3ccccc32)=N1
InChIInChI=1S/C42H32N2/c1-4-15-29(27-41-31(5-2)40(6-3)43-41)44(28-16-8-7-9-17-28)30-24-25-35-34-20-14-23-38(34)42(39(35)26-30)36-21-12-10-18-32(36)33-19-11-13-22-37(33)42/h4-22,24-27H,2-3,23H2,1H3/b15-4-,29-27+
InChIKeyQZDLROUOIJBORD-ILDUECNSSA-N
XLogP10.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 145464393
spiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 58879546
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533
CID 145464381
CID 145464381
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
CID 166956969
but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 144590575
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
7-[2-[4-(N-hepta-1,3,5-trien-4-ylanilino)phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 123499199
N-[4-[17-[4-(N-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,9-dimethylfluoren-2-amine;(Z)-pent-2-ene
CID 143983726
2-N'-[(Z,1Z)-1-cyclohexa-2,4-dien-1-ylidenepent-2-enyl]-7-N'-naphthalen-1-yl-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
CID 166894459
N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
CID 167084055
N-(4-chlorophenyl)-3'-ethenyl-N-(4-phenylphenyl)-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
CID 144681311

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine?
The IUPAC name of N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine (CID 143476023) is N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine.
What is the SMILES notation for N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine?
The canonical SMILES for N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine is C=CC1=C(C=C)C(/C=C(\C=C/C)N(c2ccccc2)c2ccc3c(c2)C2(C4=C3C=CC4)c3ccccc3-c3ccccc32)=N1.
What is the InChIKey of N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine?
The InChIKey is QZDLROUOIJBORD-ILDUECNSSA-N. The full InChI is InChI=1S/C42H32N2/c1-4-15-29(27-41-31(5-2)40(6-3)43-41)44(28-16-8-7-9-17-28)30-24-25-35-34-20-14-23-38(34)42(39(35)26-30)36-21-12-10-18-32(36)33-19-11-13-22-37(33)42/h4-22,24-27H,2-3,23H2,1H3/b15-4-,29-27+.
What are the key properties of N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine?
N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine has a molecular weight of 564.73 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine is sourced from PubChem (CID 143476023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).