1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole

C36H29NO — CID 144542270

IUPAC1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole
SMILESCCN1C2=C(c3ccc(-c4ccc5c(c4)c4c(c6ccccc65)C=CCC4)o3)C=CCC2c2ccccc21
InChIInChI=1S/C36H29NO/c1-2-37-33-17-8-7-14-29(33)30-15-9-16-31(36(30)37)35-21-20-34(38-35)23-18-19-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)32(28)22-23/h3-5,7-12,14,16-22,30H,2,6,13,15H2,1H3
InChIKeyFLNLCBGLRZMBMA-UHFFFAOYSA-N
MW491.63 g/mol
LogP9.51
Rot. Bonds3

About 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole

1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole (PubChem CID 144542270) has the molecular formula C36H29NO and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole
PubChem CID144542270
Molecular FormulaC36H29NO
Molecular Weight491.63 g/mol
Exact Mass491.22
IUPAC Name1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole
SMILESCCN1C2=C(c3ccc(-c4ccc5c(c4)c4c(c6ccccc65)C=CCC4)o3)C=CCC2c2ccccc21
InChIInChI=1S/C36H29NO/c1-2-37-33-17-8-7-14-29(33)30-15-9-16-31(36(30)37)35-21-20-34(38-35)23-18-19-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)32(28)22-23/h3-5,7-12,14,16-22,30H,2,6,13,15H2,1H3
InChIKeyFLNLCBGLRZMBMA-UHFFFAOYSA-N
XLogP9.51
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine
CID 118228628
6-methyl-1,2-dihydrotriphenylene
CID 123255484
2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90295397
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
2-[6-(7,8-dihydrotriphenylen-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149245340
3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 139540581
11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162025396
6-bromo-1,2-dihydrotriphenylene
CID 144751099
2-[3-(7,8-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170219498
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677

Frequently Asked Questions

What is the IUPAC name of 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole?
The IUPAC name of 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole (CID 144542270) is 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole.
What is the SMILES notation for 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole?
The canonical SMILES for 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole is CCN1C2=C(c3ccc(-c4ccc5c(c4)c4c(c6ccccc65)C=CCC4)o3)C=CCC2c2ccccc21.
What is the InChIKey of 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole?
The InChIKey is FLNLCBGLRZMBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO/c1-2-37-33-17-8-7-14-29(33)30-15-9-16-31(36(30)37)35-21-20-34(38-35)23-18-19-28-26-12-4-3-10-24(26)25-11-5-6-13-27(25)32(28)22-23/h3-5,7-12,14,16-22,30H,2,6,13,15H2,1H3.
What are the key properties of 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole?
1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole has a molecular weight of 491.63 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole is sourced from PubChem (CID 144542270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).