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)

C171H122N6O5 — CID 157336993

IUPAC3-(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)
SMILESCC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H21N.C33H21NO.2C26H19N.2C25H17NO.2CH4O/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;2*1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;2*27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2;2*2-16,27H,1H3;2*1-14,25-27H;2*2H,1H3
InChIKeyBFYHCKDVUNQJBJ-UHFFFAOYSA-N
MW2340.89 g/mol
LogP41.38
Rot. Bonds12

About 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)

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) (PubChem CID 157336993) has the molecular formula C171H122N6O5 and a molecular weight of 2340.89 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-(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)
PubChem CID157336993
Molecular FormulaC171H122N6O5
Molecular Weight2340.89 g/mol
Exact Mass2338.95
IUPAC Name3-(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)
SMILESCC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H21N.C33H21NO.2C26H19N.2C25H17NO.2CH4O/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;2*1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;2*27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2;2*2-16,27H,1H3;2*1-14,25-27H;2*2H,1H3
InChIKeyBFYHCKDVUNQJBJ-UHFFFAOYSA-N
XLogP41.38
TPSA195.89 Ų
H-Bond Donors11
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002340.89
LogP ≤ 541.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol
CID 160802920
1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole
CID 158860431
anthracene;benzene;1,12g-dihydrocoronene;naphthalene;pyrene
CID 161485576
phenyl(pyren-4-yl)methanol
CID 10733609
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
CID 118243019
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

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;bis(1H-indol-3-yl(pyren-1-yl)methanol);methanol;bis(3-(1-pyren-1-ylethyl)-1H-indole)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(c1c[nH]c2ccccc12)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1cc2ccc3c4c2c2c5c(ccc12)C=CC1=CC=C(CC=3)C=4C15.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 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)?
The InChIKey is BFYHCKDVUNQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N.C33H21NO.2C26H19N.2C25H17NO.2CH4O/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;2*1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;2*27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-18,35H,1H3;1-5,7-16,28,33-35H,6H2;2*2-16,27H,1H3;2*1-14,25-27H;2*2H,1H3.
What are the key properties of 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)?
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) has a molecular weight of 2340.89 g/mol, XLogP of 41.38, 12 rotatable bonds, 11 hydrogen bond donors, and 5 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;bis(1H-indol-3-yl(pyren-1-yl)methanol);methanol;bis(3-(1-pyren-1-ylethyl)-1H-indole) is sourced from PubChem (CID 157336993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).