N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide

C58H46N2 — CID 174310490

IUPACN'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C(=C/Cc4ccc5c(c4)C(C)(C)c4c-5c5ccccc5c5ccccc45)/N=C(\N)c4ccccc4)c3)cccc21
InChIInChI=1S/C58H46N2/c1-57(2)49-27-15-26-42(53(49)48-34-38-18-8-9-19-39(38)35-51(48)57)40-20-14-21-41(33-40)52(60-56(59)37-16-6-5-7-17-37)31-29-36-28-30-47-50(32-36)58(3,4)55-46-25-13-11-23-44(46)43-22-10-12-24-45(43)54(47)55/h5-28,30-35H,29H2,1-4H3,(H2,59,60)/b52-31-
InChIKeyHQFQDEOKKIPTIP-FKXDZYCZSA-N
MW771.02 g/mol
LogP14.41
Rot. Bonds6

About N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide

N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide (PubChem CID 174310490) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide
PubChem CID174310490
Molecular FormulaC58H46N2
Molecular Weight771.02 g/mol
Exact Mass770.37
IUPAC NameN'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C(=C/Cc4ccc5c(c4)C(C)(C)c4c-5c5ccccc5c5ccccc45)/N=C(\N)c4ccccc4)c3)cccc21
InChIInChI=1S/C58H46N2/c1-57(2)49-27-15-26-42(53(49)48-34-38-18-8-9-19-39(38)35-51(48)57)40-20-14-21-41(33-40)52(60-56(59)37-16-6-5-7-17-37)31-29-36-28-30-47-50(32-36)58(3,4)55-46-25-13-11-23-44(46)43-22-10-12-24-45(43)54(47)55/h5-28,30-35H,29H2,1-4H3,(H2,59,60)/b52-31-
InChIKeyHQFQDEOKKIPTIP-FKXDZYCZSA-N
XLogP14.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 514.41
H-Bond Donors ≤ 51
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide with MolForge

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Related Compounds

N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide
CID 145452719
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide
CID 176834722
N'-[(Z)-1-[4-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]naphthalen-1-yl]-3-(3-phenylphenyl)prop-1-enyl]benzenecarboximidamide
CID 176835217
N-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-[3-(9,9-dimethylfluoren-4-yl)phenyl]prop-1-enyl]-1-phenylmethanimine
CID 174308121
N'-[(Z)-1-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-3-naphthalen-1-ylprop-1-enyl]benzenecarboximidamide
CID 176835001
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(3-phenylphenyl)prop-1-enyl]naphthalene-1-carboximidamide
CID 176834989
ethane;N'-[(Z)-3-phenyl-1-(7,9,9-trimethylfluoren-2-yl)prop-1-enyl]benzenecarboximidamide
CID 145284425
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724217
2-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176793430
N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310633

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide?
The IUPAC name of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide (CID 174310490) is N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(C(=C/Cc4ccc5c(c4)C(C)(C)c4c-5c5ccccc5c5ccccc45)/N=C(\N)c4ccccc4)c3)cccc21.
What is the InChIKey of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide?
The InChIKey is HQFQDEOKKIPTIP-FKXDZYCZSA-N. The full InChI is InChI=1S/C58H46N2/c1-57(2)49-27-15-26-42(53(49)48-34-38-18-8-9-19-39(38)35-51(48)57)40-20-14-21-41(33-40)52(60-56(59)37-16-6-5-7-17-37)31-29-36-28-30-47-50(32-36)58(3,4)55-46-25-13-11-23-44(46)43-22-10-12-24-45(43)54(47)55/h5-28,30-35H,29H2,1-4H3,(H2,59,60)/b52-31-.
What are the key properties of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide?
N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide has a molecular weight of 771.02 g/mol, XLogP of 14.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 174310490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).