3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine

C46H37NO — CID 87689648

IUPAC3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine
SMILESC=C/C=C\c1c(C)oc2c3c(ccc12)C(C)(C)c1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)ccc1-3
InChIInChI=1S/C46H37NO/c1-5-6-17-39-31(2)48-45-40(39)28-29-42-44(45)41-27-26-38(30-43(41)46(42,3)4)47(36-22-18-34(19-23-36)32-13-9-7-10-14-32)37-24-20-35(21-25-37)33-15-11-8-12-16-33/h5-30H,1H2,2-4H3/b17-6-
InChIKeyUXRAFHGKDIXPLZ-FMQZQXMHSA-N
MW619.81 g/mol
LogP13.05
Rot. Bonds7

About 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine

3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine (PubChem CID 87689648) has the molecular formula C46H37NO and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine
PubChem CID87689648
Molecular FormulaC46H37NO
Molecular Weight619.81 g/mol
Exact Mass619.29
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine
SMILESC=C/C=C\c1c(C)oc2c3c(ccc12)C(C)(C)c1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)ccc1-3
InChIInChI=1S/C46H37NO/c1-5-6-17-39-31(2)48-45-40(39)28-29-42-44(45)41-27-26-38(30-43(41)46(42,3)4)47(36-22-18-34(19-23-36)32-13-9-7-10-14-32)37-24-20-35(21-25-37)33-15-11-8-12-16-33/h5-30H,1H2,2-4H3/b17-6-
InChIKeyUXRAFHGKDIXPLZ-FMQZQXMHSA-N
XLogP13.05
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 513.05
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

7,7-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 118405244
N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 144907086
N-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-10-amine
CID 118405235
7,7-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 161155666
N-(7,7-dimethyl-5-phenylfluoreno[5,6-b][1]benzofuran-9-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 155088779
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-ylphenyl)fluoren-2-amine;methane;molecular hydrogen
CID 158018181
9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445
3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
CID 130464722
14,14-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 134392874
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-1-amine
CID 160595414
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine (CID 87689648) is 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine is C=C/C=C\c1c(C)oc2c3c(ccc12)C(C)(C)c1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)ccc1-3.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine?
The InChIKey is UXRAFHGKDIXPLZ-FMQZQXMHSA-N. The full InChI is InChI=1S/C46H37NO/c1-5-6-17-39-31(2)48-45-40(39)28-29-42-44(45)41-27-26-38(30-43(41)46(42,3)4)47(36-22-18-34(19-23-36)32-13-9-7-10-14-32)37-24-20-35(21-25-37)33-15-11-8-12-16-33/h5-30H,1H2,2-4H3/b17-6-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine?
3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine has a molecular weight of 619.81 g/mol, XLogP of 13.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine is sourced from PubChem (CID 87689648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).