2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline

C38H29N — CID 140841960

IUPAC2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline
SMILESCCC1(CC)c2cc(-c3ccc4ccccc4n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C38H29N/c1-3-38(4-2)34-21-25(37-20-18-24-11-5-10-16-36(24)39-37)17-19-30(34)33-22-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)32(31)23-35(33)38/h5-23H,3-4H2,1-2H3
InChIKeyLQFHOZFMUAMNJI-UHFFFAOYSA-N
MW499.66 g/mol
LogP10.45
Rot. Bonds3

About 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline

2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline (PubChem CID 140841960) has the molecular formula C38H29N and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline.

Molecular Properties

Compound Name2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline
PubChem CID140841960
Molecular FormulaC38H29N
Molecular Weight499.66 g/mol
Exact Mass499.23
IUPAC Name2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline
SMILESCCC1(CC)c2cc(-c3ccc4ccccc4n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C38H29N/c1-3-38(4-2)34-21-25(37-20-18-24-11-5-10-16-36(24)39-37)17-19-30(34)33-22-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)32(31)23-35(33)38/h5-23H,3-4H2,1-2H3
InChIKeyLQFHOZFMUAMNJI-UHFFFAOYSA-N
XLogP10.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline with MolForge

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Related Compounds

23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 123175409
2-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
bis(10,10-diethyl-14,21-diphenyl-7-(12-phenylchrysen-6-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene);10,10-dimethyl-14,21-diphenyl-7-(9-phenylpyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 161229352
2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958731
9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene
CID 20822281
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline
CID 140780616
2-[4-(7-naphthalen-2-yltriphenylen-2-yl)naphthalen-1-yl]quinoline
CID 129255162
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-(9,9-diethylfluoren-2-yl)-4,6-diphenylpyridine
CID 102582737
9,9-diethyl-7-(4-phenylphenyl)fluoren-2-amine
CID 121321489

Frequently Asked Questions

What is the IUPAC name of 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline?
The IUPAC name of 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline (CID 140841960) is 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline.
What is the SMILES notation for 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline?
The canonical SMILES for 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline is CCC1(CC)c2cc(-c3ccc4ccccc4n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline?
The InChIKey is LQFHOZFMUAMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N/c1-3-38(4-2)34-21-25(37-20-18-24-11-5-10-16-36(24)39-37)17-19-30(34)33-22-31-28-14-8-6-12-26(28)27-13-7-9-15-29(27)32(31)23-35(33)38/h5-23H,3-4H2,1-2H3.
What are the key properties of 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline?
2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline has a molecular weight of 499.66 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline is sourced from PubChem (CID 140841960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).