2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

C31H16Cl2N4O2S — CID 154965593

IUPAC2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3S
InChIInChI=1S/C31H16Cl2N4O2S/c1-36-20-8-4-2-6-14(20)16-10-18-24(12-22(16)36)38-30-26(32)29-31(27(33)28(30)34-18)39-25-13-23-17(11-19(25)35-29)15-7-3-5-9-21(15)37(23)40/h2-13,40H,1H3
InChIKeySUZUSORFXLKDKN-UHFFFAOYSA-N
MW579.47 g/mol
LogP8.55
Rot. Bonds

About 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (PubChem CID 154965593) has the molecular formula C31H16Cl2N4O2S and a molecular weight of 579.47 g/mol. Its IUPAC name is 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.

Molecular Properties

Compound Name2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
PubChem CID154965593
Molecular FormulaC31H16Cl2N4O2S
Molecular Weight579.47 g/mol
Exact Mass578.04
IUPAC Name2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3S
InChIInChI=1S/C31H16Cl2N4O2S/c1-36-20-8-4-2-6-14(20)16-10-18-24(12-22(16)36)38-30-26(32)29-31(27(33)28(30)34-18)39-25-13-23-17(11-19(25)35-29)15-7-3-5-9-21(15)37(23)40/h2-13,40H,1H3
InChIKeySUZUSORFXLKDKN-UHFFFAOYSA-N
XLogP8.55
TPSA53.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,20-dichloro-13,26-dimethyl-4,22-dioxa-13,18,26,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.025,33.027,32]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24,27,29,31,33-hexadecaene
CID 18710171
2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
CID 123520490
2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane
CID 91161293
ethane;bis(9-methylcarbazole)
CID 159710949
ethane;9-methylcarbazole;triphenylene
CID 142356751
7-methyl-[1]benzoselenolo[2,3-b]carbazole
CID 158696762
6-methyl-1,4-diphenylpyridazino[4,5-b]carbazole
CID 12584877
10-methyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 138662202
3-dibenzofuran-2-yl-9-methylcarbazole
CID 121307339
10-methyl-14,21-diphenyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58131761
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351
(9-methylcarbazol-2-yl)-triphenylsilane
CID 168811045

Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The IUPAC name of 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (CID 154965593) is 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.
What is the SMILES notation for 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The canonical SMILES for 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is Cn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3S.
What is the InChIKey of 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The InChIKey is SUZUSORFXLKDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16Cl2N4O2S/c1-36-20-8-4-2-6-14(20)16-10-18-24(12-22(16)36)38-30-26(32)29-31(27(33)28(30)34-18)39-25-13-23-17(11-19(25)35-29)15-7-3-5-9-21(15)37(23)40/h2-13,40H,1H3.
What are the key properties of 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene has a molecular weight of 579.47 g/mol, XLogP of 8.55, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-dichloro-14-methyl-32-sulfanyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is sourced from PubChem (CID 154965593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).