1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]

C66H60N6O9S3 — CID 89044565

IUPAC1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)c2)c2ccccc2C1(C)C
InChIInChI=1S/C66H60N6O9S3/c1-61(2)49-16-10-13-19-52(49)67(64(61)25-22-43-31-46(70(73)74)34-55(82-7)58(43)79-64)37-40-28-41(38-68-53-20-14-11-17-50(53)62(3,4)65(68)26-23-44-32-47(71(75)76)35-56(83-8)59(44)80-65)30-42(29-40)39-69-54-21-15-12-18-51(54)63(5,6)66(69)27-24-45-33-48(72(77)78)36-57(84-9)60(45)81-66/h10-36H,37-39H2,1-9H3
InChIKeyCBESYXPAVDYWIJ-UHFFFAOYSA-N
MW1177.44 g/mol
LogP15.88
Rot. Bonds12

About 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]

1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 89044565) has the molecular formula C66H60N6O9S3 and a molecular weight of 1177.44 g/mol. Its IUPAC name is 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID89044565
Molecular FormulaC66H60N6O9S3
Molecular Weight1177.44 g/mol
Exact Mass1176.36
IUPAC Name1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)c2)c2ccccc2C1(C)C
InChIInChI=1S/C66H60N6O9S3/c1-61(2)49-16-10-13-19-52(49)67(64(61)25-22-43-31-46(70(73)74)34-55(82-7)58(43)79-64)37-40-28-41(38-68-53-20-14-11-17-50(53)62(3,4)65(68)26-23-44-32-47(71(75)76)35-56(83-8)59(44)80-65)30-42(29-40)39-69-54-21-15-12-18-51(54)63(5,6)66(69)27-24-45-33-48(72(77)78)36-57(84-9)60(45)81-66/h10-36H,37-39H2,1-9H3
InChIKeyCBESYXPAVDYWIJ-UHFFFAOYSA-N
XLogP15.88
TPSA166.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.44
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] (CID 89044565) is 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)c2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is CBESYXPAVDYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N6O9S3/c1-61(2)49-16-10-13-19-52(49)67(64(61)25-22-43-31-46(70(73)74)34-55(82-7)58(43)79-64)37-40-28-41(38-68-53-20-14-11-17-50(53)62(3,4)65(68)26-23-44-32-47(71(75)76)35-56(83-8)59(44)80-65)30-42(29-40)39-69-54-21-15-12-18-51(54)63(5,6)66(69)27-24-45-33-48(72(77)78)36-57(84-9)60(45)81-66/h10-36H,37-39H2,1-9H3.
What are the key properties of 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 1177.44 g/mol, XLogP of 15.88, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 89044565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).