14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene

C32H17NS2 — CID 140956756

IUPAC14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)cn1c3cc4sc5ccccc5c4cc3c3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C32H17NS2/c1-2-8-19-18(7-1)17-33-27-16-31-24(20-9-3-6-12-29(20)35-31)13-23(27)22-15-30-25(14-26(22)32(19)33)21-10-4-5-11-28(21)34-30/h1-17H
InChIKeyLRRAOOLBXVRKQG-UHFFFAOYSA-N
MW479.63 g/mol
LogP10.13
Rot. Bonds

About 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene

14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene (PubChem CID 140956756) has the molecular formula C32H17NS2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
PubChem CID140956756
Molecular FormulaC32H17NS2
Molecular Weight479.63 g/mol
Exact Mass479.08
IUPAC Name14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
SMILESc1ccc2c(c1)cn1c3cc4sc5ccccc5c4cc3c3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C32H17NS2/c1-2-8-19-18(7-1)17-33-27-16-31-24(20-9-3-6-12-29(20)35-31)13-23(27)22-15-30-25(14-26(22)32(19)33)21-10-4-5-11-28(21)34-30/h1-17H
InChIKeyLRRAOOLBXVRKQG-UHFFFAOYSA-N
XLogP10.13
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene with MolForge

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Related Compounds

24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene
CID 139436175
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
CID 139436130
19-oxa-27-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene
CID 140956523
19-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
CID 140956583
13-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene
CID 140956377
4-phenyl-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene;19-phenyl-27-thia-10,19-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;20-phenyl-27-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;20-phenyl-33-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
CID 158783904
13,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene;13,28-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13,33-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;13,34-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 161396381
27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
CID 159776775
19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 140956664
27-oxa-4-thia-23-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 140956658
4,26-dithia-15-azanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 140956689

Frequently Asked Questions

What is the IUPAC name of 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene?
The IUPAC name of 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene (CID 140956756) is 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene.
What is the SMILES notation for 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene?
The canonical SMILES for 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene is c1ccc2c(c1)cn1c3cc4sc5ccccc5c4cc3c3cc4sc5ccccc5c4cc3c21.
What is the InChIKey of 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene?
The InChIKey is LRRAOOLBXVRKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17NS2/c1-2-8-19-18(7-1)17-33-27-16-31-24(20-9-3-6-12-29(20)35-31)13-23(27)22-15-30-25(14-26(22)32(19)33)21-10-4-5-11-28(21)34-30/h1-17H.
What are the key properties of 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene?
14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene has a molecular weight of 479.63 g/mol, XLogP of 10.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene is sourced from PubChem (CID 140956756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).