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

C46H42N4O8 — CID 58422587

IUPAC8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(OC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O8/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(55-5)41(31)57-45)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(56-6)42(32)58-46/h7-26H,27-28H2,1-6H3
InChIKeyYSXOQZNADUGMEE-UHFFFAOYSA-N
MW778.86 g/mol
LogP9.72
Rot. Bonds8

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

8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58422587) has the molecular formula C46H42N4O8 and a molecular weight of 778.86 g/mol. Its IUPAC name is 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID58422587
Molecular FormulaC46H42N4O8
Molecular Weight778.86 g/mol
Exact Mass778.30
IUPAC Name8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(OC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H42N4O8/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(55-5)41(31)57-45)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(56-6)42(32)58-46/h7-26H,27-28H2,1-6H3
InChIKeyYSXOQZNADUGMEE-UHFFFAOYSA-N
XLogP9.72
TPSA129.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 59.72
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 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58422587) is 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(OC)c3O4)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is YSXOQZNADUGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O8/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(55-5)41(31)57-45)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(56-6)42(32)58-46/h7-26H,27-28H2,1-6H3.
What are the key properties of 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 778.86 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58422587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).