2-coronen-1-yl-1H-benzo[f]indole

C36H19N — CID 170135229

IUPAC2-coronen-1-yl-1H-benzo[f]indole
SMILESc1ccc2cc3[nH]c(-c4cc5ccc6ccc7ccc8ccc9ccc4c4c9c8c7c6c54)cc3cc2c1
InChIInChI=1S/C36H19N/c1-2-4-24-17-29-26(15-23(24)3-1)18-30(37-29)28-16-25-12-11-21-8-6-19-5-7-20-9-10-22-13-14-27(28)36-34(22)32(20)31(19)33(21)35(25)36/h1-18,37H
InChIKeyJSHVMVLXKOAZRM-UHFFFAOYSA-N
MW465.56 g/mol
LogP10.22
Rot. Bonds1

About 2-coronen-1-yl-1H-benzo[f]indole

2-coronen-1-yl-1H-benzo[f]indole (PubChem CID 170135229) has the molecular formula C36H19N and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-coronen-1-yl-1H-benzo[f]indole.

Molecular Properties

Compound Name2-coronen-1-yl-1H-benzo[f]indole
PubChem CID170135229
Molecular FormulaC36H19N
Molecular Weight465.56 g/mol
Exact Mass465.15
IUPAC Name2-coronen-1-yl-1H-benzo[f]indole
SMILESc1ccc2cc3[nH]c(-c4cc5ccc6ccc7ccc8ccc9ccc4c4c9c8c7c6c54)cc3cc2c1
InChIInChI=1S/C36H19N/c1-2-4-24-17-29-26(15-23(24)3-1)18-30(37-29)28-16-25-12-11-21-8-6-19-5-7-20-9-10-22-13-14-27(28)36-34(22)32(20)31(19)33(21)35(25)36/h1-18,37H
InChIKeyJSHVMVLXKOAZRM-UHFFFAOYSA-N
XLogP10.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
2-[7-(2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaenyl)naphthalen-2-yl]hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
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23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene
CID 626012
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
2-benzo[f][1]benzothiol-7-yl-1H-benzo[f]indole
CID 166711506
4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
CID 155105236
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
CID 132514226
CID 132514226
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 2-coronen-1-yl-1H-benzo[f]indole?
The IUPAC name of 2-coronen-1-yl-1H-benzo[f]indole (CID 170135229) is 2-coronen-1-yl-1H-benzo[f]indole.
What is the SMILES notation for 2-coronen-1-yl-1H-benzo[f]indole?
The canonical SMILES for 2-coronen-1-yl-1H-benzo[f]indole is c1ccc2cc3[nH]c(-c4cc5ccc6ccc7ccc8ccc9ccc4c4c9c8c7c6c54)cc3cc2c1.
What is the InChIKey of 2-coronen-1-yl-1H-benzo[f]indole?
The InChIKey is JSHVMVLXKOAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N/c1-2-4-24-17-29-26(15-23(24)3-1)18-30(37-29)28-16-25-12-11-21-8-6-19-5-7-20-9-10-22-13-14-27(28)36-34(22)32(20)31(19)33(21)35(25)36/h1-18,37H.
What are the key properties of 2-coronen-1-yl-1H-benzo[f]indole?
2-coronen-1-yl-1H-benzo[f]indole has a molecular weight of 465.56 g/mol, XLogP of 10.22, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-coronen-1-yl-1H-benzo[f]indole is sourced from PubChem (CID 170135229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).