4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline

C39H21NS2 — CID 118227535

IUPAC4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline
SMILESc1ccc2c(-c3ccc4sc5ccc6c(-c7cncc8ccccc78)ccc7sc8ccc3c4c8-c5c76)cccc2c1
InChIInChI=1S/C39H21NS2/c1-3-9-24-22(6-1)8-5-11-26(24)27-12-16-32-36-29(27)14-18-34-38(36)39-35(41-32)19-15-30-28(13-17-33(42-34)37(30)39)31-21-40-20-23-7-2-4-10-25(23)31/h1-21H
InChIKeyAVGBSKKUMDLQDZ-UHFFFAOYSA-N
MW567.74 g/mol
LogP12.00
Rot. Bonds2

About 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline

4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline (PubChem CID 118227535) has the molecular formula C39H21NS2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline.

Molecular Properties

Compound Name4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline
PubChem CID118227535
Molecular FormulaC39H21NS2
Molecular Weight567.74 g/mol
Exact Mass567.11
IUPAC Name4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline
SMILESc1ccc2c(-c3ccc4sc5ccc6c(-c7cncc8ccccc78)ccc7sc8ccc3c4c8-c5c76)cccc2c1
InChIInChI=1S/C39H21NS2/c1-3-9-24-22(6-1)8-5-11-26(24)27-12-16-32-36-29(27)14-18-34-38(36)39-35(41-32)19-15-30-28(13-17-33(42-34)37(30)39)31-21-40-20-23-7-2-4-10-25(23)31/h1-21H
InChIKeyAVGBSKKUMDLQDZ-UHFFFAOYSA-N
XLogP12.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline with MolForge

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Related Compounds

1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
1,2-dinaphthalen-1-yltriphenylene
CID 166134407
14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169035220
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
7-chloro-1-naphthalen-1-yldibenzothiophene
CID 166055459
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 155460632

Frequently Asked Questions

What is the IUPAC name of 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline?
The IUPAC name of 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline (CID 118227535) is 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline.
What is the SMILES notation for 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline?
The canonical SMILES for 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline is c1ccc2c(-c3ccc4sc5ccc6c(-c7cncc8ccccc78)ccc7sc8ccc3c4c8-c5c76)cccc2c1.
What is the InChIKey of 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline?
The InChIKey is AVGBSKKUMDLQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21NS2/c1-3-9-24-22(6-1)8-5-11-26(24)27-12-16-32-36-29(27)14-18-34-38(36)39-35(41-32)19-15-30-28(13-17-33(42-34)37(30)39)31-21-40-20-23-7-2-4-10-25(23)31/h1-21H.
What are the key properties of 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline?
4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline has a molecular weight of 567.74 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-naphthalen-1-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-7-yl)isoquinoline is sourced from PubChem (CID 118227535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).