4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide

C42H29N7 — CID 144645499

IUPAC4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=c1\[nH]cccc1-c1ccc(-c2ncccn2)cc1)c1ccc(-n2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)cc1
InChIInChI=1S/C42H29N7/c43-40(47-42-33(11-6-24-46-42)28-13-15-30(16-14-28)41-44-25-7-26-45-41)29-17-19-32(20-18-29)49-38-12-5-4-10-34(38)35-21-22-37-36(39(35)49)23-27-48(37)31-8-2-1-3-9-31/h1-27H,(H2,43,46,47)
InChIKeyDMKNZLCDVMFUEB-UHFFFAOYSA-N
MW631.74 g/mol
LogP9.11
Rot. Bonds5

About 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide

4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide (PubChem CID 144645499) has the molecular formula C42H29N7 and a molecular weight of 631.74 g/mol. Its IUPAC name is 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide.

Molecular Properties

Compound Name4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide
PubChem CID144645499
Molecular FormulaC42H29N7
Molecular Weight631.74 g/mol
Exact Mass631.25
IUPAC Name4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=c1\[nH]cccc1-c1ccc(-c2ncccn2)cc1)c1ccc(-n2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)cc1
InChIInChI=1S/C42H29N7/c43-40(47-42-33(11-6-24-46-42)28-13-15-30(16-14-28)41-44-25-7-26-45-41)29-17-19-32(20-18-29)49-38-12-5-4-10-34(38)35-21-22-37-36(39(35)49)23-27-48(37)31-8-2-1-3-9-31/h1-27H,(H2,43,46,47)
InChIKeyDMKNZLCDVMFUEB-UHFFFAOYSA-N
XLogP9.11
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 59.11
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'}

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Related Compounds

(NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide
CID 144645514
3-phenyl-10-[4-(6-phenyldibenzofuran-4-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 90371613
3-phenyl-10-(4-quinazolin-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 90062451
10-[4-(10-phenylphenazin-5-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315454
3-phenyl-10-(4-pyren-1-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118314953
3-phenyl-10-[4-(7-phenyltriphenylen-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118314952
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90223334
10-[9-(2,6-diphenylphenyl)carbazol-3-yl]-3-phenylpyrrolo[3,2-a]carbazole
CID 144815944
17-phenyl-3-(4-pyridin-3-ylphenyl)-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),15,19-nonaene
CID 90223476
3-phenyl-10-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118316102
4-phenyl-N-[(12-phenylindolo[2,3-a]carbazol-11-yl)methylidene]benzenecarboximidamide
CID 155708100
17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
CID 90223464

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide?
The IUPAC name of 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide (CID 144645499) is 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide.
What is the SMILES notation for 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide?
The canonical SMILES for 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide is [H]/N=C(/N=c1\[nH]cccc1-c1ccc(-c2ncccn2)cc1)c1ccc(-n2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)cc1.
What is the InChIKey of 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide?
The InChIKey is DMKNZLCDVMFUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N7/c43-40(47-42-33(11-6-24-46-42)28-13-15-30(16-14-28)41-44-25-7-26-45-41)29-17-19-32(20-18-29)49-38-12-5-4-10-34(38)35-21-22-37-36(39(35)49)23-27-48(37)31-8-2-1-3-9-31/h1-27H,(H2,43,46,47).
What are the key properties of 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide?
4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide has a molecular weight of 631.74 g/mol, XLogP of 9.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-2-ylidene]benzenecarboximidamide is sourced from PubChem (CID 144645499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).