1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline

C45H27N — CID 58309797

IUPAC1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5nccc6ccccc56)ccc24)-c2cccc4c2c-3cc2ccccc24)cc1
InChIInChI=1S/C45H27N/c1-3-13-29(14-4-1)40-36-23-22-32(45-34-19-10-7-12-28(34)24-25-46-45)27-38(36)41(30-15-5-2-6-16-30)43-37-21-11-20-35-33-18-9-8-17-31(33)26-39(42(35)37)44(40)43/h1-27H
InChIKeyXHLQVLOBVUAEEJ-UHFFFAOYSA-N
MW581.72 g/mol
LogP12.34
Rot. Bonds3

About 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline

1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline (PubChem CID 58309797) has the molecular formula C45H27N and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline.

Molecular Properties

Compound Name1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
PubChem CID58309797
Molecular FormulaC45H27N
Molecular Weight581.72 g/mol
Exact Mass581.21
IUPAC Name1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5nccc6ccccc56)ccc24)-c2cccc4c2c-3cc2ccccc24)cc1
InChIInChI=1S/C45H27N/c1-3-13-29(14-4-1)40-36-23-22-32(45-34-19-10-7-12-28(34)24-25-46-45)27-38(36)41(30-15-5-2-6-16-30)43-37-21-11-20-35-33-18-9-8-17-31(33)26-39(42(35)37)44(40)43/h1-27H
InChIKeyXHLQVLOBVUAEEJ-UHFFFAOYSA-N
XLogP12.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline with MolForge

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Related Compounds

19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805
19-phenanthren-9-yl-15,22-bis(3-phenylphenyl)hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309751
19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 163500447
1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3,4-dimethylisoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)isoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methyl-4-phenylisoquinoline
CID 158212158
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58322909
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
2-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)triphenylene
CID 58323119
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576

Frequently Asked Questions

What is the IUPAC name of 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline?
The IUPAC name of 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline (CID 58309797) is 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline.
What is the SMILES notation for 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline?
The canonical SMILES for 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline is c1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5nccc6ccccc56)ccc24)-c2cccc4c2c-3cc2ccccc24)cc1.
What is the InChIKey of 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline?
The InChIKey is XHLQVLOBVUAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N/c1-3-13-29(14-4-1)40-36-23-22-32(45-34-19-10-7-12-28(34)24-25-46-45)27-38(36)41(30-15-5-2-6-16-30)43-37-21-11-20-35-33-18-9-8-17-31(33)26-39(42(35)37)44(40)43/h1-27H.
What are the key properties of 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline?
1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline has a molecular weight of 581.72 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline is sourced from PubChem (CID 58309797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).