5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

C44H28N4O4S4 — CID 136834916

IUPAC5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cccc1Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)Sc1cccc(c1O)Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)S2
InChIInChI=1S/C44H28N4O4S4/c49-41-33-11-5-13-35(41)55-39-23-32(48-46-30-18-16-26-8-2-4-10-28(26)20-30)24-40(44(39)52)56-36-14-6-12-34(42(36)50)54-38-22-31(21-37(53-33)43(38)51)47-45-29-17-15-25-7-1-3-9-27(25)19-29/h1-24,49-52H/b47-45+,48-46+
InChIKeyGKORCWSPJVOKLK-MLGMXDONSA-N
MW805.00 g/mol
LogP14.56
Rot. Bonds4

About 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol

5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol (PubChem CID 136834916) has the molecular formula C44H28N4O4S4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
PubChem CID136834916
Molecular FormulaC44H28N4O4S4
Molecular Weight805.00 g/mol
Exact Mass804.10
IUPAC Name5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cccc1Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)Sc1cccc(c1O)Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)S2
InChIInChI=1S/C44H28N4O4S4/c49-41-33-11-5-13-35(41)55-39-23-32(48-46-30-18-16-26-8-2-4-10-28(26)20-30)24-40(44(39)52)56-36-14-6-12-34(42(36)50)54-38-22-31(21-37(53-33)43(38)51)47-45-29-17-15-25-7-1-3-9-27(25)19-29/h1-24,49-52H/b47-45+,48-46+
InChIKeyGKORCWSPJVOKLK-MLGMXDONSA-N
XLogP14.56
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 514.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol with MolForge

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Related Compounds

(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
naphthalen-2-yl-[6-[2-[6-(naphthalen-2-yldiazenyl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]diazene
CID 72565674
(3-methoxyphenyl)-naphthalen-2-yldiazene
CID 581663
benzo[b]thianthrene
CID 19906774
naphthalen-2-yl-[4-[(E)-prop-1-enyl]phenyl]diazene
CID 58979901
di(phenanthren-3-yl)diazene
CID 10786148
4,5-dimethoxy-2-(naphthalen-2-yldiazenyl)benzoic acid
CID 581598
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785
anthracene;naphthalene;pyrene;octacosahydrate
CID 163686062
naphthalen-2-ol
CID 71750931
4-[[7-[(4-hydroxy-2,6-dimethylphenyl)diazenyl]naphthalen-2-yl]diazenyl]-3,5-dimethylphenol
CID 578807
2,6-dimethyl-4-[(2-methylphenyl)diazenyl]phenol
CID 137240605

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol (CID 136834916) is 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol is Oc1c2cccc1Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)Sc1cccc(c1O)Sc1cc(/N=N/c3ccc4ccccc4c3)cc(c1O)S2.
What is the InChIKey of 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?
The InChIKey is GKORCWSPJVOKLK-MLGMXDONSA-N. The full InChI is InChI=1S/C44H28N4O4S4/c49-41-33-11-5-13-35(41)55-39-23-32(48-46-30-18-16-26-8-2-4-10-28(26)20-30)24-40(44(39)52)56-36-14-6-12-34(42(36)50)54-38-22-31(21-37(53-33)43(38)51)47-45-29-17-15-25-7-1-3-9-27(25)19-29/h1-24,49-52H/b47-45+,48-46+.
What are the key properties of 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol?
5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol has a molecular weight of 805.00 g/mol, XLogP of 14.56, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(naphthalen-2-yldiazenyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 136834916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).