8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene

C51H41N3S — CID 145447770

IUPAC8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene
SMILESCc1ccccc1.NCc1ccccc1.[H]/N=C(\N)c1cccc2sc3ccc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3c12
InChIInChI=1S/C37H24N2S.C7H9N.C7H8/c38-37(39)31-10-5-11-35-36(31)33-21-25(16-19-34(33)40-35)28-18-17-27(29-8-3-4-9-30(28)29)24-15-14-23-13-12-22-6-1-2-7-26(22)32(23)20-24;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-21H,(H3,38,39);1-5H,6,8H2;2-6H,1H3
InChIKeyIWAJRPCKFVHAME-UHFFFAOYSA-N
MW727.98 g/mol
LogP13.27
Rot. Bonds4

About 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene

8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene (PubChem CID 145447770) has the molecular formula C51H41N3S and a molecular weight of 727.98 g/mol. Its IUPAC name is 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene.

Molecular Properties

Compound Name8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene
PubChem CID145447770
Molecular FormulaC51H41N3S
Molecular Weight727.98 g/mol
Exact Mass727.30
IUPAC Name8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene
SMILESCc1ccccc1.NCc1ccccc1.[H]/N=C(\N)c1cccc2sc3ccc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3c12
InChIInChI=1S/C37H24N2S.C7H9N.C7H8/c38-37(39)31-10-5-11-35-36(31)33-21-25(16-19-34(33)40-35)28-18-17-27(29-8-3-4-9-30(28)29)24-15-14-23-13-12-22-6-1-2-7-26(22)32(23)20-24;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-21H,(H3,38,39);1-5H,6,8H2;2-6H,1H3
InChIKeyIWAJRPCKFVHAME-UHFFFAOYSA-N
XLogP13.27
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 513.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
CID 142352880
1-benzyl-8-naphthalen-1-yldibenzothiophene
CID 142353008
8-(2,5-diphenylphenyl)dibenzofuran-1-carboximidamide;(2-phenylphenyl)methanamine;toluene
CID 145447469
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190938
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190934
N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 118616347
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
1-methyl-3-phenylbenzene;2-[1-(4-methylphenyl)naphthalen-2-yl]phenanthrene;phenylmethanamine
CID 142592974

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene?
The IUPAC name of 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene (CID 145447770) is 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene.
What is the SMILES notation for 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene?
The canonical SMILES for 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene is Cc1ccccc1.NCc1ccccc1.[H]/N=C(\N)c1cccc2sc3ccc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3c12.
What is the InChIKey of 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene?
The InChIKey is IWAJRPCKFVHAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2S.C7H9N.C7H8/c38-37(39)31-10-5-11-35-36(31)33-21-25(16-19-34(33)40-35)28-18-17-27(29-8-3-4-9-30(28)29)24-15-14-23-13-12-22-6-1-2-7-26(22)32(23)20-24;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-21H,(H3,38,39);1-5H,6,8H2;2-6H,1H3.
What are the key properties of 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene?
8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene has a molecular weight of 727.98 g/mol, XLogP of 13.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene is sourced from PubChem (CID 145447770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).