9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide

C54H46N4 — CID 163506399

IUPAC9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C(C)(C)C4(C)C)c1)c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C54H46N4/c1-52(2)44-24-13-10-21-38(44)40-28-27-36(30-46(40)52)50(55)57-51(35-18-8-7-9-19-35)56-33-34-17-16-20-37(29-34)58-48-26-15-12-23-41(48)43-31-47-42(32-49(43)58)39-22-11-14-25-45(39)53(3,4)54(47,5)6/h7-33,55H,1-6H3/b55-50+,56-33+,57-51+
InChIKeyBJBFIAFOVLBWEY-CGGRYFCBSA-N
MW750.99 g/mol
LogP13.22
Rot. Bonds4

About 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide

9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide (PubChem CID 163506399) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide.

Molecular Properties

Compound Name9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide
PubChem CID163506399
Molecular FormulaC54H46N4
Molecular Weight750.99 g/mol
Exact Mass750.37
IUPAC Name9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C(C)(C)C4(C)C)c1)c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C54H46N4/c1-52(2)44-24-13-10-21-38(44)40-28-27-36(30-46(40)52)50(55)57-51(35-18-8-7-9-19-35)56-33-34-17-16-20-37(29-34)58-48-26-15-12-23-41(48)43-31-47-42(32-49(43)58)39-22-11-14-25-45(39)53(3,4)54(47,5)6/h7-33,55H,1-6H3/b55-50+,56-33+,57-51+
InChIKeyBJBFIAFOVLBWEY-CGGRYFCBSA-N
XLogP13.22
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide with MolForge

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Related Compounds

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CID 163763631
7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide
CID 170412651
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11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
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CID 171812843
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
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CID 166588030
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CID 118488496
N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide
CID 144645258

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide?
The IUPAC name of 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide (CID 163506399) is 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide.
What is the SMILES notation for 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide?
The canonical SMILES for 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide is [H]/N=C(/N=C(/N=C/c1cccc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C(C)(C)C4(C)C)c1)c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide?
The InChIKey is BJBFIAFOVLBWEY-CGGRYFCBSA-N. The full InChI is InChI=1S/C54H46N4/c1-52(2)44-24-13-10-21-38(44)40-28-27-36(30-46(40)52)50(55)57-51(35-18-8-7-9-19-35)56-33-34-17-16-20-37(29-34)58-48-26-15-12-23-41(48)43-31-47-42(32-49(43)58)39-22-11-14-25-45(39)53(3,4)54(47,5)6/h7-33,55H,1-6H3/b55-50+,56-33+,57-51+.
What are the key properties of 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide?
9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide has a molecular weight of 750.99 g/mol, XLogP of 13.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide is sourced from PubChem (CID 163506399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).