1'-[[4-[(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]

C46H42N4O6S2 — CID 88884174

IUPAC1'-[[4-[(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(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O6S2/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(57-5)41(31)55-45)27-29-15-17-30(18-16-29)28-48-38-14-10-8-12-36(38)44(3,4)46(48)22-20-32-24-34(50(53)54)26-40(58-6)42(32)56-46/h7-26H,27-28H2,1-6H3
InChIKeyCPSQDZMVMSRNBA-UHFFFAOYSA-N
MW811.00 g/mol
LogP11.15
Rot. Bonds8

About 1'-[[4-[(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'-[[4-[(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 88884174) has the molecular formula C46H42N4O6S2 and a molecular weight of 811.00 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'-dimethyl-8-methylsulfanyl-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'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID88884174
Molecular FormulaC46H42N4O6S2
Molecular Weight811.00 g/mol
Exact Mass810.25
IUPAC Name1'-[[4-[(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(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O6S2/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(57-5)41(31)55-45)27-29-15-17-30(18-16-29)28-48-38-14-10-8-12-36(38)44(3,4)46(48)22-20-32-24-34(50(53)54)26-40(58-6)42(32)56-46/h7-26H,27-28H2,1-6H3
InChIKeyCPSQDZMVMSRNBA-UHFFFAOYSA-N
XLogP11.15
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'-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'-[[4-[(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'-[[4-[(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 88884174) is 1'-[[4-[(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'-[[4-[(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'-[[4-[(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(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)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'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is CPSQDZMVMSRNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O6S2/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(57-5)41(31)55-45)27-29-15-17-30(18-16-29)28-48-38-14-10-8-12-36(38)44(3,4)46(48)22-20-32-24-34(50(53)54)26-40(58-6)42(32)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'-dimethyl-8-methylsulfanyl-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'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 811.00 g/mol, XLogP of 11.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 88884174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).