(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal

C47H37NOS2 — CID 102328070

IUPAC(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(/C=C/C=O)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C47H37NOS2/c1-46(2)39-13-7-5-11-35(39)37-22-19-32(28-41(37)46)48(33-20-23-38-36-12-6-8-14-40(36)47(3,4)42(38)29-33)31-17-15-30(16-18-31)43-25-26-45(51-43)44-24-21-34(50-44)10-9-27-49/h5-29H,1-4H3/b10-9+
InChIKeyPZTIDJPINJYDBO-MDZDMXLPSA-N
MW695.95 g/mol
LogP13.44
Rot. Bonds7

About (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal

(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal (PubChem CID 102328070) has the molecular formula C47H37NOS2 and a molecular weight of 695.95 g/mol. Its IUPAC name is (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
PubChem CID102328070
Molecular FormulaC47H37NOS2
Molecular Weight695.95 g/mol
Exact Mass695.23
IUPAC Name(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(/C=C/C=O)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C47H37NOS2/c1-46(2)39-13-7-5-11-35(39)37-22-19-32(28-41(37)46)48(33-20-23-38-36-12-6-8-14-40(36)47(3,4)42(38)29-33)31-17-15-30(16-18-31)43-25-26-45(51-43)44-24-21-34(50-44)10-9-27-49/h5-29H,1-4H3/b10-9+
InChIKeyPZTIDJPINJYDBO-MDZDMXLPSA-N
XLogP13.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde
CID 58988517
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-[2-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-methylanilino)phenyl]phenyl]ethenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 91399665
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
2-(9,9-dimethylfluoren-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 155449285
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzaldehyde
CID 58098593
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal (CID 102328070) is (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(/C=C/C=O)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal?
The InChIKey is PZTIDJPINJYDBO-MDZDMXLPSA-N. The full InChI is InChI=1S/C47H37NOS2/c1-46(2)39-13-7-5-11-35(39)37-22-19-32(28-41(37)46)48(33-20-23-38-36-12-6-8-14-40(36)47(3,4)42(38)29-33)31-17-15-30(16-18-31)43-25-26-45(51-43)44-24-21-34(50-44)10-9-27-49/h5-29H,1-4H3/b10-9+.
What are the key properties of (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal?
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal has a molecular weight of 695.95 g/mol, XLogP of 13.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal is sourced from PubChem (CID 102328070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).