CID 164759096

C48H36N2O6S2 — CID 164759096

IUPAC—
SMILESO=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C48H36N2O6S2/c51-39-29-13-5-3-11-27(29)31(41(39)53)23-37-49-45-43(57-37)33-19-26-22-36-34(20-25(26)21-35(33)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-32-28-12-4-6-14-30(28)40(52)42(32)54/h3-6,11-14,19-26H,1-2,7-10,15-18H2/b31-23-,32-24-
InChIKeyXDAPLUNJTTUREE-PUHRYQSPSA-N
MW800.96 g/mol
LogP10.09
Rot. Bonds2

About CID 164759096

CID 164759096 (PubChem CID 164759096) has the molecular formula C48H36N2O6S2 and a molecular weight of 800.96 g/mol.

Molecular Properties

Compound NameCID 164759096
PubChem CID164759096
Molecular FormulaC48H36N2O6S2
Molecular Weight800.96 g/mol
Exact Mass800.20
IUPAC Name—
SMILESO=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C48H36N2O6S2/c51-39-29-13-5-3-11-27(29)31(41(39)53)23-37-49-45-43(57-37)33-19-26-22-36-34(20-25(26)21-35(33)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-32-28-12-4-6-14-30(28)40(52)42(32)54/h3-6,11-14,19-26H,1-2,7-10,15-18H2/b31-23-,32-24-
InChIKeyXDAPLUNJTTUREE-PUHRYQSPSA-N
XLogP10.09
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164759145
CID 164759145
tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167051246
dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 167050861
CID 164759188
CID 164759188
CID 165069631
CID 165069631
CID 165013643
CID 165013643
CID 165106756
CID 165106756
(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
CID 164971072
(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
CID 165023495
N-[18-[[cyano(isocyano)methylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
CID 165033636
CID 165014912
CID 165014912
CID 164955048
CID 164955048

Frequently Asked Questions

What is the IUPAC name of CID 164759096?
The IUPAC name of CID 164759096 (CID 164759096) is not available.
What is the SMILES notation for CID 164759096?
The canonical SMILES for CID 164759096 is O=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1.
What is the InChIKey of CID 164759096?
The InChIKey is XDAPLUNJTTUREE-PUHRYQSPSA-N. The full InChI is InChI=1S/C48H36N2O6S2/c51-39-29-13-5-3-11-27(29)31(41(39)53)23-37-49-45-43(57-37)33-19-26-22-36-34(20-25(26)21-35(33)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-32-28-12-4-6-14-30(28)40(52)42(32)54/h3-6,11-14,19-26H,1-2,7-10,15-18H2/b31-23-,32-24-.
What are the key properties of CID 164759096?
CID 164759096 has a molecular weight of 800.96 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759096 is sourced from PubChem (CID 164759096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).