1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C46H42N4O6S — CID 58520571

IUPAC1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O6S/c1-29-23-34(49(51)52)24-32-19-21-45(55-41(29)32)43(2,3)36-11-7-9-13-38(36)47(45)27-30-15-17-31(18-16-30)28-48-39-14-10-8-12-37(39)44(4,5)46(48)22-20-33-25-35(50(53)54)26-40(57-6)42(33)56-46/h7-26H,27-28H2,1-6H3
InChIKeyWHKJAELKCPHZRS-UHFFFAOYSA-N
MW778.93 g/mol
LogP10.73
Rot. Bonds7

About 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58520571) has the molecular formula C46H42N4O6S and a molecular weight of 778.93 g/mol. Its IUPAC name is 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID58520571
Molecular FormulaC46H42N4O6S
Molecular Weight778.93 g/mol
Exact Mass778.28
IUPAC Name1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O6S/c1-29-23-34(49(51)52)24-32-19-21-45(55-41(29)32)43(2,3)36-11-7-9-13-38(36)47(45)27-30-15-17-31(18-16-30)28-48-39-14-10-8-12-37(39)44(4,5)46(48)22-20-33-25-35(50(53)54)26-40(57-6)42(33)56-46/h7-26H,27-28H2,1-6H3
InChIKeyWHKJAELKCPHZRS-UHFFFAOYSA-N
XLogP10.73
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58520571) is 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is WHKJAELKCPHZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O6S/c1-29-23-34(49(51)52)24-32-19-21-45(55-41(29)32)43(2,3)36-11-7-9-13-38(36)47(45)27-30-15-17-31(18-16-30)28-48-39-14-10-8-12-37(39)44(4,5)46(48)22-20-33-25-35(50(53)54)26-40(57-6)42(33)56-46/h7-26H,27-28H2,1-6H3.
What are the key properties of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 778.93 g/mol, XLogP of 10.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58520571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).