3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol

C67H42N2O — CID 160802920

IUPAC3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol
SMILESCC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15
InChIInChI=1S/C34H21N.C33H21NO/c1-18(27-17-35-28-5-3-2-4-24(27)28)26-16-23-13-12-21-9-7-19-6-8-20-10-11-22-14-15-25(26)34-32(22)30(20)29(19)31(21)33(23)34;35-33(25-16-34-26-4-2-1-3-22(25)26)24-15-21-12-11-19-8-6-17-5-7-18-9-10-20-13-14-23(24)32-30(20)28(18)27(17)29(19)31(21)32/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2
InChIKeySDHXUBZNNDAXAO-UHFFFAOYSA-N
MW891.09 g/mol
LogP15.43
Rot. Bonds4

About 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol

3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol (PubChem CID 160802920) has the molecular formula C67H42N2O and a molecular weight of 891.09 g/mol. Its IUPAC name is 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol.

Molecular Properties

Compound Name3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol
PubChem CID160802920
Molecular FormulaC67H42N2O
Molecular Weight891.09 g/mol
Exact Mass890.33
IUPAC Name3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol
SMILESCC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15
InChIInChI=1S/C34H21N.C33H21NO/c1-18(27-17-35-28-5-3-2-4-24(27)28)26-16-23-13-12-21-9-7-19-6-8-20-10-11-22-14-15-25(26)34-32(22)30(20)29(19)31(21)33(23)34;35-33(25-16-34-26-4-2-1-3-22(25)26)24-15-21-12-11-19-8-6-17-5-7-18-9-10-20-13-14-23(24)32-30(20)28(18)27(17)29(19)31(21)32/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2
InChIKeySDHXUBZNNDAXAO-UHFFFAOYSA-N
XLogP15.43
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 515.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol;bis(1H-indol-3-yl(pyren-1-yl)methanol);methanol;bis(3-(1-pyren-1-ylethyl)-1H-indole)
CID 157336993
1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole
CID 158860431
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
2-amino-3-(1H-indol-3-yl)butanal
CID 174494789
2-amino-2-(1H-indol-3-yl)acetyl chloride
CID 88673710
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
3-propan-2-yl-1H-indole
CID 12534824
2,2,2-trichloro-N'-[1-(1H-indol-3-yl)ethyl]ethanimidamide
CID 121002266
1-(1H-indol-3-yl)-2-methylbut-3-en-1-ol
CID 10631907
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498

Frequently Asked Questions

What is the IUPAC name of 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol?
The IUPAC name of 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol (CID 160802920) is 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol.
What is the SMILES notation for 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol?
The canonical SMILES for 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol is CC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15.
What is the InChIKey of 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol?
The InChIKey is SDHXUBZNNDAXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N.C33H21NO/c1-18(27-17-35-28-5-3-2-4-24(27)28)26-16-23-13-12-21-9-7-19-6-8-20-10-11-22-14-15-25(26)34-32(22)30(20)29(19)31(21)33(23)34;35-33(25-16-34-26-4-2-1-3-22(25)26)24-15-21-12-11-19-8-6-17-5-7-18-9-10-20-13-14-23(24)32-30(20)28(18)27(17)29(19)31(21)32/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2.
What are the key properties of 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol?
3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol has a molecular weight of 891.09 g/mol, XLogP of 15.43, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol is sourced from PubChem (CID 160802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).