CID 174005440

C90H68F4N2O12S8 — CID 174005440

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCC(C3CCC4(CC3)Oc3cc(N=C5C(=O)C6CCCCC6C5=O)sc3-c3sc5c6c(sc5c34)-c3sc(N=C4C(=O)C5CCCCC5C4=O)cc3OC63CCCCC3)CC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C90H68F4N2O12S8/c91-51-31-45-46(32-52(51)92)68(98)49(67(45)97)27-39-29-55-75(109-39)79-61(87(105-55)19-7-1-8-20-87)83-85(113-79)63-80(114-83)76-56(30-40(110-76)28-50-69(99)47-33-53(93)54(94)34-48(47)70(50)100)106-89(63)23-15-37(16-24-89)38-17-25-90(26-18-38)64-82(78-58(108-90)36-60(112-78)96-66-73(103)43-13-5-6-14-44(43)74(66)104)116-84-62-81(115-86(64)84)77-57(107-88(62)21-9-2-10-22-88)35-59(111-77)95-65-71(101)41-11-3-4-12-42(41)72(65)102/h27-38,41-44H,1-26H2
InChIKeyZZARUMWZNUOHCB-UHFFFAOYSA-N
MW1702.06 g/mol
LogP24.06
Rot. Bonds5

About CID 174005440

CID 174005440 (PubChem CID 174005440) has the molecular formula C90H68F4N2O12S8 and a molecular weight of 1702.06 g/mol.

Molecular Properties

Compound NameCID 174005440
PubChem CID174005440
Molecular FormulaC90H68F4N2O12S8
Molecular Weight1702.06 g/mol
Exact Mass1700.25
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCC(C3CCC4(CC3)Oc3cc(N=C5C(=O)C6CCCCC6C5=O)sc3-c3sc5c6c(sc5c34)-c3sc(N=C4C(=O)C5CCCCC5C4=O)cc3OC63CCCCC3)CC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C90H68F4N2O12S8/c91-51-31-45-46(32-52(51)92)68(98)49(67(45)97)27-39-29-55-75(109-39)79-61(87(105-55)19-7-1-8-20-87)83-85(113-79)63-80(114-83)76-56(30-40(110-76)28-50-69(99)47-33-53(93)54(94)34-48(47)70(50)100)106-89(63)23-15-37(16-24-89)38-17-25-90(26-18-38)64-82(78-58(108-90)36-60(112-78)96-66-73(103)43-13-5-6-14-44(43)74(66)104)116-84-62-81(115-86(64)84)77-57(107-88(62)21-9-2-10-22-88)35-59(111-77)95-65-71(101)41-11-3-4-12-42(41)72(65)102/h27-38,41-44H,1-26H2
InChIKeyZZARUMWZNUOHCB-UHFFFAOYSA-N
XLogP24.06
TPSA198.20 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.06
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
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2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-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]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-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]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
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Frequently Asked Questions

What is the IUPAC name of CID 174005440?
The IUPAC name of CID 174005440 (CID 174005440) is not available.
What is the SMILES notation for CID 174005440?
The canonical SMILES for CID 174005440 is O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2OC52CCC(C3CCC4(CC3)Oc3cc(N=C5C(=O)C6CCCCC6C5=O)sc3-c3sc5c6c(sc5c34)-c3sc(N=C4C(=O)C5CCCCC5C4=O)cc3OC63CCCCC3)CC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 174005440?
The InChIKey is ZZARUMWZNUOHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H68F4N2O12S8/c91-51-31-45-46(32-52(51)92)68(98)49(67(45)97)27-39-29-55-75(109-39)79-61(87(105-55)19-7-1-8-20-87)83-85(113-79)63-80(114-83)76-56(30-40(110-76)28-50-69(99)47-33-53(93)54(94)34-48(47)70(50)100)106-89(63)23-15-37(16-24-89)38-17-25-90(26-18-38)64-82(78-58(108-90)36-60(112-78)96-66-73(103)43-13-5-6-14-44(43)74(66)104)116-84-62-81(115-86(64)84)77-57(107-88(62)21-9-2-10-22-88)35-59(111-77)95-65-71(101)41-11-3-4-12-42(41)72(65)102/h27-38,41-44H,1-26H2.
What are the key properties of CID 174005440?
CID 174005440 has a molecular weight of 1702.06 g/mol, XLogP of 24.06, 5 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005440 is sourced from PubChem (CID 174005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).