1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline

C39H31N — CID 140842090

IUPAC1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline
SMILESCCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2c1ccc1c3ccc(C)cc3c3ccccc3c21
InChIInChI=1S/C39H31N/c1-4-39(5-2)34-19-18-31-29-16-14-24(3)22-33(29)28-12-8-9-13-30(28)36(31)37(34)32-17-15-26(23-35(32)39)38-27-11-7-6-10-25(27)20-21-40-38/h6-23H,4-5H2,1-3H3
InChIKeyLBRTXJRWQIOLEN-UHFFFAOYSA-N
MW513.68 g/mol
LogP10.76
Rot. Bonds3

About 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline

1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline (PubChem CID 140842090) has the molecular formula C39H31N and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline.

Molecular Properties

Compound Name1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline
PubChem CID140842090
Molecular FormulaC39H31N
Molecular Weight513.68 g/mol
Exact Mass513.25
IUPAC Name1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline
SMILESCCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2c1ccc1c3ccc(C)cc3c3ccccc3c21
InChIInChI=1S/C39H31N/c1-4-39(5-2)34-19-18-31-29-16-14-24(3)22-33(29)28-12-8-9-13-30(28)36(31)37(34)32-17-15-26(23-35(32)39)38-27-11-7-6-10-25(27)20-21-40-38/h6-23H,4-5H2,1-3H3
InChIKeyLBRTXJRWQIOLEN-UHFFFAOYSA-N
XLogP10.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline with MolForge

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Related Compounds

2-[4-(22,22-diethyl-10-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaenyl)phenyl]-4,6-diphenylpyrimidine
CID 140897404
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[2-(4-methylphenyl)naphthalen-1-yl]benzo[h]isoquinoline
CID 166440362
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
7,7-diethyl-9-methyl-5-phenylbenzo[c]fluorene
CID 144614028
2-[3-(7,7-diethyl-5-methylbenzo[g]fluoren-9-yl)-5-methylphenyl]pyridine
CID 144613339
9-(3-isoquinolin-1-ylphenyl)-3,6-dimethylcarbazole
CID 140607078
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
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
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
1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline
CID 130399679

Frequently Asked Questions

What is the IUPAC name of 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline?
The IUPAC name of 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline (CID 140842090) is 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline.
What is the SMILES notation for 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline?
The canonical SMILES for 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline is CCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2c1ccc1c3ccc(C)cc3c3ccccc3c21.
What is the InChIKey of 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline?
The InChIKey is LBRTXJRWQIOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N/c1-4-39(5-2)34-19-18-31-29-16-14-24(3)22-33(29)28-12-8-9-13-30(28)36(31)37(34)32-17-15-26(23-35(32)39)38-27-11-7-6-10-25(27)20-21-40-38/h6-23H,4-5H2,1-3H3.
What are the key properties of 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline?
1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline has a molecular weight of 513.68 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(22,22-diethyl-5-methyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,19,24-dodecaenyl)isoquinoline is sourced from PubChem (CID 140842090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).