5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

C32H16OS — CID 118603571

IUPAC5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESc1ccc2c(c1)oc1cc3c4cc5sc6ccccc6c5c5cccc(c6cccc(c12)c63)c45
InChIInChI=1S/C32H16OS/c1-3-13-25-19(7-1)31-21-11-5-9-17-18-10-6-12-22-30(18)24(23(29(17)21)15-26(31)33-25)16-28-32(22)20-8-2-4-14-27(20)34-28/h1-16H
InChIKeyZVKJFTYZUPQDKU-UHFFFAOYSA-N
MW448.55 g/mol
LogP10.00
Rot. Bonds

About 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (PubChem CID 118603571) has the molecular formula C32H16OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.

Molecular Properties

Compound Name5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
PubChem CID118603571
Molecular FormulaC32H16OS
Molecular Weight448.55 g/mol
Exact Mass448.09
IUPAC Name5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESc1ccc2c(c1)oc1cc3c4cc5sc6ccccc6c5c5cccc(c6cccc(c12)c63)c45
InChIInChI=1S/C32H16OS/c1-3-13-25-19(7-1)31-21-11-5-9-17-18-10-6-12-22-30(18)24(23(29(17)21)15-26(31)33-25)16-28-32(22)20-8-2-4-14-27(20)34-28/h1-16H
InChIKeyZVKJFTYZUPQDKU-UHFFFAOYSA-N
XLogP10.00
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene with MolForge

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Related Compounds

2,4-diphenyl-6-[3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165060528
4-[10-([1]benzothiolo[3,2-e][1]benzothiol-2-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176744765
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185550
N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158563852
1-dibenzofuran-1-yl-3-(3,4-diphenylphenyl)dibenzofuran;1-dibenzothiophen-1-yl-3-(2,4-diphenylphenyl)dibenzofuran;1-[3-(3,5-diphenylphenyl)dibenzothiophen-1-yl]dibenzofuran
CID 165081711
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
4-(1-benzothiophen-3-yl)-2-methylidene-21-thiahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3(8),4,6,9(24),10,12,14(22),15,17,19-undecaene
CID 118603678
9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
N-dibenzothiophen-1-yl-N-naphtho[2,1-b][1]benzofuran-5-yl-9-phenylcarbazol-3-amine
CID 170034293
30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603537
3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 167306846
N-dibenzofuran-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N-dibenzothiophen-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N,N-diphenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164975456

Frequently Asked Questions

What is the IUPAC name of 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The IUPAC name of 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (CID 118603571) is 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.
What is the SMILES notation for 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The canonical SMILES for 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is c1ccc2c(c1)oc1cc3c4cc5sc6ccccc6c5c5cccc(c6cccc(c12)c63)c45.
What is the InChIKey of 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The InChIKey is ZVKJFTYZUPQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16OS/c1-3-13-25-19(7-1)31-21-11-5-9-17-18-10-6-12-22-30(18)24(23(29(17)21)15-26(31)33-25)16-28-32(22)20-8-2-4-14-27(20)34-28/h1-16H.
What are the key properties of 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene has a molecular weight of 448.55 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-30-thianonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is sourced from PubChem (CID 118603571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).