5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline

C53H33N — CID 59182877

IUPAC5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline
SMILESc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)c4cnccc34)ccc21
InChIInChI=1S/C53H33N/c1-2-12-33-32(11-1)48(30-21-23-42-45(27-30)52-38-17-7-3-13-34(38)50(42)35-14-4-8-18-39(35)52)44-25-26-54-29-47(44)49(33)31-22-24-43-46(28-31)53-40-19-9-5-15-36(40)51(43)37-16-6-10-20-41(37)53/h1-29,50-53H
InChIKeyZIPQRGSVLTXWTK-UHFFFAOYSA-N
MW683.85 g/mol
LogP12.70
Rot. Bonds2

About 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline

5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline (PubChem CID 59182877) has the molecular formula C53H33N and a molecular weight of 683.85 g/mol. Its IUPAC name is 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline.

Molecular Properties

Compound Name5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline
PubChem CID59182877
Molecular FormulaC53H33N
Molecular Weight683.85 g/mol
Exact Mass683.26
IUPAC Name5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline
SMILESc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)c4cnccc34)ccc21
InChIInChI=1S/C53H33N/c1-2-12-33-32(11-1)48(30-21-23-42-45(27-30)52-38-17-7-3-13-34(38)50(42)35-14-4-8-18-39(35)52)44-25-26-54-29-47(44)49(33)31-22-24-43-46(28-31)53-40-19-9-5-15-36(40)51(43)37-16-6-10-20-41(37)53/h1-29,50-53H
InChIKeyZIPQRGSVLTXWTK-UHFFFAOYSA-N
XLogP12.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline with MolForge

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Related Compounds

Lauryl Isoquinolinium Bromide
CID 7132
Benzo(h)quinoline
CID 9191
4-Chlorobenzo(f)isoquinoline
CID 11401613
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
3-(Naphthalen-2-yl)pyridine
CID 11845485
6-(4-Methylpyridin-3-yl)-2-naphthonitrile
CID 25034343
Lauryl isoquinolinium
CID 7133
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
(4-Pyridylmethylene)tetrahydronaphthalene 4a
CID 6539787
(Isoquinolinemethylene)indane 30a
CID 6539812
3-(1,2-Dihydroacenaphthylen-3-yl)pyridine
CID 11586681

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline?
The IUPAC name of 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline (CID 59182877) is 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline.
What is the SMILES notation for 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline?
The canonical SMILES for 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline is c1ccc2c(c1)C1c3ccccc3C2c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)c4cnccc34)ccc21.
What is the InChIKey of 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline?
The InChIKey is ZIPQRGSVLTXWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N/c1-2-12-33-32(11-1)48(30-21-23-42-45(27-30)52-38-17-7-3-13-34(38)50(42)35-14-4-8-18-39(35)52)44-25-26-54-29-47(44)49(33)31-22-24-43-46(28-31)53-40-19-9-5-15-36(40)51(43)37-16-6-10-20-41(37)53/h1-29,50-53H.
What are the key properties of 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline?
5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline has a molecular weight of 683.85 g/mol, XLogP of 12.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline is sourced from PubChem (CID 59182877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).