18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

C49H30 — CID 58489376

IUPAC18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Cc2c-3ccc3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C49H30/c1-2-15-36-34(13-1)35-14-4-6-19-40(35)46-28-31(23-24-42(36)46)30-11-9-12-32(27-30)33-21-10-22-41-43-25-26-45-39-18-5-3-16-37(39)38-17-7-8-20-44(38)49(45)48(43)29-47(33)41/h1-28H,29H2
InChIKeyQQRIMOWXNYBRMG-UHFFFAOYSA-N
MW618.78 g/mol
LogP13.51
Rot. Bonds2

About 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 58489376) has the molecular formula C49H30 and a molecular weight of 618.78 g/mol. Its IUPAC name is 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
PubChem CID58489376
Molecular FormulaC49H30
Molecular Weight618.78 g/mol
Exact Mass618.23
IUPAC Name18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Cc2c-3ccc3c4ccccc4c4ccccc4c23)c1
InChIInChI=1S/C49H30/c1-2-15-36-34(13-1)35-14-4-6-19-40(35)46-28-31(23-24-42(36)46)30-11-9-12-32(27-30)33-21-10-22-41-43-25-26-45-39-18-5-3-16-37(39)38-17-7-8-20-44(38)49(45)48(43)29-47(33)41/h1-28H,29H2
InChIKeyQQRIMOWXNYBRMG-UHFFFAOYSA-N
XLogP13.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene with MolForge

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Related Compounds

2-[3-(9H-fluoren-1-yl)-5-phenylphenyl]triphenylene;2-[3-(9H-fluoren-1-yl)phenyl]triphenylene;2-(9H-fluoren-1-yl)triphenylene;2-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene
CID 160799240
2-[8-(2-methylphenyl)-9H-fluoren-1-yl]triphenylene
CID 157108614
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
19-triphenylen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 58489419
2-(1,2-diphenyl-3H-inden-4-yl)triphenylene
CID 59489309
2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
CID 157304937
4-phenyl-2-(8-triphenylen-2-yl-9H-fluoren-1-yl)quinazoline
CID 122487401
2-[3-[1-[3-(4-phenylphenyl)phenyl]-9H-fluoren-3-yl]phenyl]triphenylene
CID 159018223
10-triphenylen-2-yl-11H-indeno[1,2-h]quinoline
CID 58489367
9-[8-(3-triphenylen-2-ylphenyl)-9H-fluoren-3-yl]carbazole
CID 130409444
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
3,6-dimethyl-9-[3-(8-triphenylen-2-yl-9H-fluoren-1-yl)phenyl]carbazole
CID 134509745

Frequently Asked Questions

What is the IUPAC name of 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The IUPAC name of 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (CID 58489376) is 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Cc2c-3ccc3c4ccccc4c4ccccc4c23)c1.
What is the InChIKey of 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The InChIKey is QQRIMOWXNYBRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30/c1-2-15-36-34(13-1)35-14-4-6-19-40(35)46-28-31(23-24-42(36)46)30-11-9-12-32(27-30)33-21-10-22-41-43-25-26-45-39-18-5-3-16-37(39)38-17-7-8-20-44(38)49(45)48(43)29-47(33)41/h1-28H,29H2.
What are the key properties of 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 618.78 g/mol, XLogP of 13.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 58489376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).