N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane

C48H45N3 — CID 145186871

IUPACN'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane
SMILESC=C/C=C\C=C/CC1(c2ccc(C(/N=C(\N=C)c3ccccc3)=N/CC3=CCCC=C3)cc2)c2ccccc2-c2ccc3ccccc3c21.CC
InChIInChI=1S/C46H39N3.C2H6/c1-3-4-5-6-17-32-46(42-25-16-15-24-40(42)41-31-28-35-20-13-14-23-39(35)43(41)46)38-29-26-37(27-30-38)45(48-33-34-18-9-7-10-19-34)49-44(47-2)36-21-11-8-12-22-36;1-2/h3-6,8-9,11-31H,1-2,7,10,32-33H2;1-2H3/b5-4-,17-6-,48-45-,49-44-;
InChIKeyYJOJJWBFFQMCBP-KVGHBOGQSA-N
MW663.91 g/mol
LogP12.04
Rot. Bonds9

About N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane

N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane (PubChem CID 145186871) has the molecular formula C48H45N3 and a molecular weight of 663.91 g/mol. Its IUPAC name is N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane.

Molecular Properties

Compound NameN'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane
PubChem CID145186871
Molecular FormulaC48H45N3
Molecular Weight663.91 g/mol
Exact Mass663.36
IUPAC NameN'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane
SMILESC=C/C=C\C=C/CC1(c2ccc(C(/N=C(\N=C)c3ccccc3)=N/CC3=CCCC=C3)cc2)c2ccccc2-c2ccc3ccccc3c21.CC
InChIInChI=1S/C46H39N3.C2H6/c1-3-4-5-6-17-32-46(42-25-16-15-24-40(42)41-31-28-35-20-13-14-23-39(35)43(41)46)38-29-26-37(27-30-38)45(48-33-34-18-9-7-10-19-34)49-44(47-2)36-21-11-8-12-22-36;1-2/h3-6,8-9,11-31H,1-2,7,10,32-33H2;1-2H3/b5-4-,17-6-,48-45-,49-44-;
InChIKeyYJOJJWBFFQMCBP-KVGHBOGQSA-N
XLogP12.04
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylidenebenzenecarboximidamide
CID 144816078
N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 145186864
N'-[C-cyclohexa-1,5-dien-1-yl-N-[(6-methyl-9H-fluoren-1-yl)methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 144953404
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
CID 145291891
CID 145291891
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
ethane;(Z)-N-[(Z,2E)-2-ethylidenehex-3-enyl]-N'-methylidene-3-phenyl-1-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]prop-2-ene-1,3-diimine
CID 145186850
N-methylidene-N'-[C-methyl-N-(naphthalen-1-ylmethyl)carbonimidoyl]benzenecarboximidamide
CID 145442525
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
CID 145073500
N'-[N-[[7'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]methyl]-C-(4-phenylphenyl)carbonimidoyl]-N-methylidene-4-phenylbenzenecarboximidamide
CID 139376532
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 176798493

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane?
The IUPAC name of N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane (CID 145186871) is N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane.
What is the SMILES notation for N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane?
The canonical SMILES for N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane is C=C/C=C\C=C/CC1(c2ccc(C(/N=C(\N=C)c3ccccc3)=N/CC3=CCCC=C3)cc2)c2ccccc2-c2ccc3ccccc3c21.CC.
What is the InChIKey of N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane?
The InChIKey is YJOJJWBFFQMCBP-KVGHBOGQSA-N. The full InChI is InChI=1S/C46H39N3.C2H6/c1-3-4-5-6-17-32-46(42-25-16-15-24-40(42)41-31-28-35-20-13-14-23-39(35)43(41)46)38-29-26-37(27-30-38)45(48-33-34-18-9-7-10-19-34)49-44(47-2)36-21-11-8-12-22-36;1-2/h3-6,8-9,11-31H,1-2,7,10,32-33H2;1-2H3/b5-4-,17-6-,48-45-,49-44-;.
What are the key properties of N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane?
N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane has a molecular weight of 663.91 g/mol, XLogP of 12.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane is sourced from PubChem (CID 145186871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).