N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide

C62H43N7 — CID 145162491

IUPACN'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1cc2ccccc2c2ccccc12)c1cc2c(c3ccccc13)CCC=C2)n1c2ccccc2c2ccc3c4ccccc4n(-c4cccc5c4Nc4ccccc4N5)c3c21
InChIInChI=1S/C62H43N7/c1-63-62(67-61(51-36-39-18-3-5-20-42(39)45-23-8-9-24-46(45)51)64-37-40-35-38-17-2-4-19-41(38)44-22-7-6-21-43(40)44)69-56-31-15-11-26-48(56)50-34-33-49-47-25-10-14-30-55(47)68(59(49)60(50)69)57-32-16-29-54-58(57)66-53-28-13-12-27-52(53)65-54/h2-4,6-19,21-36,65-66H,1,5,20,37H2/b64-61+,67-62+
InChIKeyBNMYKYXSTLWECH-QAEZUJPBSA-N
MW886.07 g/mol
LogP15.66
Rot. Bonds4

About N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide

N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide (PubChem CID 145162491) has the molecular formula C62H43N7 and a molecular weight of 886.07 g/mol. Its IUPAC name is N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide.

Molecular Properties

Compound NameN'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide
PubChem CID145162491
Molecular FormulaC62H43N7
Molecular Weight886.07 g/mol
Exact Mass885.36
IUPAC NameN'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1cc2ccccc2c2ccccc12)c1cc2c(c3ccccc13)CCC=C2)n1c2ccccc2c2ccc3c4ccccc4n(-c4cccc5c4Nc4ccccc4N5)c3c21
InChIInChI=1S/C62H43N7/c1-63-62(67-61(51-36-39-18-3-5-20-42(39)45-23-8-9-24-46(45)51)64-37-40-35-38-17-2-4-19-41(38)44-22-7-6-21-43(40)44)69-56-31-15-11-26-48(56)50-34-33-49-47-25-10-14-30-55(47)68(59(49)60(50)69)57-32-16-29-54-58(57)66-53-28-13-12-27-52(53)65-54/h2-4,6-19,21-36,65-66H,1,5,20,37H2/b64-61+,67-62+
InChIKeyBNMYKYXSTLWECH-QAEZUJPBSA-N
XLogP15.66
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.07
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide?
The IUPAC name of N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide (CID 145162491) is N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide.
What is the SMILES notation for N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide?
The canonical SMILES for N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide is C=N/C(=N\C(=N\Cc1cc2ccccc2c2ccccc12)c1cc2c(c3ccccc13)CCC=C2)n1c2ccccc2c2ccc3c4ccccc4n(-c4cccc5c4Nc4ccccc4N5)c3c21.
What is the InChIKey of N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide?
The InChIKey is BNMYKYXSTLWECH-QAEZUJPBSA-N. The full InChI is InChI=1S/C62H43N7/c1-63-62(67-61(51-36-39-18-3-5-20-42(39)45-23-8-9-24-46(45)51)64-37-40-35-38-17-2-4-19-41(38)44-22-7-6-21-43(40)44)69-56-31-15-11-26-48(56)50-34-33-49-47-25-10-14-30-55(47)68(59(49)60(50)69)57-32-16-29-54-58(57)66-53-28-13-12-27-52(53)65-54/h2-4,6-19,21-36,65-66H,1,5,20,37H2/b64-61+,67-62+.
What are the key properties of N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide?
N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide has a molecular weight of 886.07 g/mol, XLogP of 15.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-(3,4-dihydrophenanthren-9-yl)-N-(phenanthren-9-ylmethyl)carbonimidoyl]-11-(5,10-dihydrophenazin-1-yl)-N-methylideneindolo[2,3-a]carbazole-12-carboximidamide is sourced from PubChem (CID 145162491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).