3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide

C50H37N3 — CID 144775630

IUPAC3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
SMILESC=Cc1c(C=C)c2cccc(-c3cc(/C(N)=N/C(=N/C(=C)c4ccccc4)c4ccccc4)cc(-c4cccc5ccccc45)c3)c2c2ccccc12
InChIInChI=1S/C50H37N3/c1-4-40-41(5-2)46-29-17-28-44(48(46)47-26-15-14-25-45(40)47)38-30-37(43-27-16-23-35-20-12-13-24-42(35)43)31-39(32-38)49(51)53-50(36-21-10-7-11-22-36)52-33(3)34-18-8-6-9-19-34/h4-32H,1-3H2,(H2,51,52,53)
InChIKeyMGMAINAMQAWEPG-UHFFFAOYSA-N
MW679.87 g/mol
LogP12.59
Rot. Bonds8

About 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide

3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide (PubChem CID 144775630) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
PubChem CID144775630
Molecular FormulaC50H37N3
Molecular Weight679.87 g/mol
Exact Mass679.30
IUPAC Name3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
SMILESC=Cc1c(C=C)c2cccc(-c3cc(/C(N)=N/C(=N/C(=C)c4ccccc4)c4ccccc4)cc(-c4cccc5ccccc45)c3)c2c2ccccc12
InChIInChI=1S/C50H37N3/c1-4-40-41(5-2)46-29-17-28-44(48(46)47-26-15-14-25-45(40)47)38-30-37(43-27-16-23-35-20-12-13-24-42(35)43)31-39(32-38)49(51)53-50(36-21-10-7-11-22-36)52-33(3)34-18-8-6-9-19-34/h4-32H,1-3H2,(H2,51,52,53)
InChIKeyMGMAINAMQAWEPG-UHFFFAOYSA-N
XLogP12.59
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 512.59
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'}

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Related Compounds

N'-[N-[[3-[4-[3,4-bis(ethenyl)isoquinolin-1-yl]naphthalen-1-yl]-5-(3-phenylphenyl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 145322422
4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 144775626
3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline
CID 144775685
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
2-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 144775524
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
N-(diaminomethylidene)-3-naphthalen-1-ylbenzamide;hydrochloride
CID 18945193
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
CID 135247116
N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89046561
(4Z,6E)-5-[N-[1-(4-naphthalen-1-ylphenyl)ethenyl]-C-phenylcarbonimidoyl]-7-(9-phenylcarbazol-3-yl)nona-1,4,6-trien-4-amine
CID 155106316
(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208

Frequently Asked Questions

What is the IUPAC name of 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?
The IUPAC name of 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide (CID 144775630) is 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide is C=Cc1c(C=C)c2cccc(-c3cc(/C(N)=N/C(=N/C(=C)c4ccccc4)c4ccccc4)cc(-c4cccc5ccccc45)c3)c2c2ccccc12.
What is the InChIKey of 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?
The InChIKey is MGMAINAMQAWEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3/c1-4-40-41(5-2)46-29-17-28-44(48(46)47-26-15-14-25-45(40)47)38-30-37(43-27-16-23-35-20-12-13-24-42(35)43)31-39(32-38)49(51)53-50(36-21-10-7-11-22-36)52-33(3)34-18-8-6-9-19-34/h4-32H,1-3H2,(H2,51,52,53).
What are the key properties of 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?
3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide has a molecular weight of 679.87 g/mol, XLogP of 12.59, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 144775630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).