benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide

C45H37N3O — CID 142504971

IUPACbenzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide
SMILESCc1cccc2c1oc1ccccc12.[H]/N=C(\N)c1cccc2c1c1ccccc1n2-c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H15N3.C13H10O.C13H12/c20-19(21)15-10-6-12-17-18(15)14-9-4-5-11-16(14)22(17)13-7-2-1-3-8-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-12H,(H3,20,21);2-8H,1H3;1-10H,11H2
InChIKeyDQKXTKBQKFNOKO-UHFFFAOYSA-N
MW635.81 g/mol
LogP11.24
Rot. Bonds4

About benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide

benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide (PubChem CID 142504971) has the molecular formula C45H37N3O and a molecular weight of 635.81 g/mol. Its IUPAC name is benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide.

Molecular Properties

Compound Namebenzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide
PubChem CID142504971
Molecular FormulaC45H37N3O
Molecular Weight635.81 g/mol
Exact Mass635.29
IUPAC Namebenzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide
SMILESCc1cccc2c1oc1ccccc12.[H]/N=C(\N)c1cccc2c1c1ccccc1n2-c1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H15N3.C13H10O.C13H12/c20-19(21)15-10-6-12-17-18(15)14-9-4-5-11-16(14)22(17)13-7-2-1-3-8-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-12H,(H3,20,21);2-8H,1H3;1-10H,11H2
InChIKeyDQKXTKBQKFNOKO-UHFFFAOYSA-N
XLogP11.24
TPSA67.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

9-phenylcarbazole-4-carboximidamide
CID 142504972
4-benzylbenzonitrile;hydrazine;4-methyldibenzofuran;3-methyl-9-phenylcarbazole
CID 142364455
9-dibenzofuran-4-yl-14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126501186
9-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138568922
dibenzofuran-4-carboximidamide
CID 142482098
buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 144670218
12-dibenzofuran-4-yl-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 163757322
3-benzyl-6-(6-benzyl-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-benzyl-6-(6-benzyl-9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;3-benzyl-6-(6-benzyl-9-dibenzofuran-4-ylcarbazol-3-yl)-9-phenylcarbazole
CID 162234095
12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
9-dibenzofuran-4-yl-14-(4-naphthalen-1-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167029631
5-phenyl-12-[8-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazol-9-yl]dibenzofuran-4-yl]indolo[3,2-c]carbazole
CID 123179485
2-benzyl-6-methyldibenzofuran
CID 155004540

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide?
The IUPAC name of benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide (CID 142504971) is benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide.
What is the SMILES notation for benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide?
The canonical SMILES for benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide is Cc1cccc2c1oc1ccccc12.[H]/N=C(\N)c1cccc2c1c1ccccc1n2-c1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide?
The InChIKey is DQKXTKBQKFNOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C13H10O.C13H12/c20-19(21)15-10-6-12-17-18(15)14-9-4-5-11-16(14)22(17)13-7-2-1-3-8-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-12H,(H3,20,21);2-8H,1H3;1-10H,11H2.
What are the key properties of benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide?
benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide has a molecular weight of 635.81 g/mol, XLogP of 11.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide is sourced from PubChem (CID 142504971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).