2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine

C69H45F2N3OS — CID 129194376

IUPAC2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine
SMILESCC1C=CC=C(N(c2ccc3oc4cc(N(c5ccc6ccccc6c5)c5ccc6c(c5)sc5ccc(N(c7ccccc7)c7ccccc7F)cc56)ccc4c3c2)c2ccc3ccc4cccc5ccc2c3c45)C1F
InChIInChI=1S/C69H45F2N3OS/c1-42-11-9-20-62(69(42)71)74(60-34-25-46-22-21-44-14-10-15-45-24-31-56(60)68(46)67(44)45)51-29-35-63-57(38-51)54-32-27-52(40-64(54)75-63)72(49-26-23-43-12-5-6-13-47(43)37-49)53-28-33-55-58-39-50(30-36-65(58)76-66(55)41-53)73(48-16-3-2-4-17-48)61-19-8-7-18-59(61)70/h2-42,69H,1H3
InChIKeyYVZHJCQLMBWWQU-UHFFFAOYSA-N
MW1002.20 g/mol
LogP20.65
Rot. Bonds9

About 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine

2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine (PubChem CID 129194376) has the molecular formula C69H45F2N3OS and a molecular weight of 1002.20 g/mol. Its IUPAC name is 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine.

Molecular Properties

Compound Name2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine
PubChem CID129194376
Molecular FormulaC69H45F2N3OS
Molecular Weight1002.20 g/mol
Exact Mass1001.33
IUPAC Name2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine
SMILESCC1C=CC=C(N(c2ccc3oc4cc(N(c5ccc6ccccc6c5)c5ccc6c(c5)sc5ccc(N(c7ccccc7)c7ccccc7F)cc56)ccc4c3c2)c2ccc3ccc4cccc5ccc2c3c45)C1F
InChIInChI=1S/C69H45F2N3OS/c1-42-11-9-20-62(69(42)71)74(60-34-25-46-22-21-44-14-10-15-45-24-31-56(60)68(46)67(44)45)51-29-35-63-57(38-51)54-32-27-52(40-64(54)75-63)72(49-26-23-43-12-5-6-13-47(43)37-49)53-28-33-55-58-39-50(30-36-65(58)76-66(55)41-53)73(48-16-3-2-4-17-48)61-19-8-7-18-59(61)70/h2-42,69H,1H3
InChIKeyYVZHJCQLMBWWQU-UHFFFAOYSA-N
XLogP20.65
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.20
LogP ≤ 520.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine?
The IUPAC name of 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine (CID 129194376) is 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine.
What is the SMILES notation for 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine?
The canonical SMILES for 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine is CC1C=CC=C(N(c2ccc3oc4cc(N(c5ccc6ccccc6c5)c5ccc6c(c5)sc5ccc(N(c7ccccc7)c7ccccc7F)cc56)ccc4c3c2)c2ccc3ccc4cccc5ccc2c3c45)C1F.
What is the InChIKey of 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine?
The InChIKey is YVZHJCQLMBWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45F2N3OS/c1-42-11-9-20-62(69(42)71)74(60-34-25-46-22-21-44-14-10-15-45-24-31-56(60)68(46)67(44)45)51-29-35-63-57(38-51)54-32-27-52(40-64(54)75-63)72(49-26-23-43-12-5-6-13-47(43)37-49)53-28-33-55-58-39-50(30-36-65(58)76-66(55)41-53)73(48-16-3-2-4-17-48)61-19-8-7-18-59(61)70/h2-42,69H,1H3.
What are the key properties of 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine?
2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine has a molecular weight of 1002.20 g/mol, XLogP of 20.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine is sourced from PubChem (CID 129194376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).