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

C46H42N4O6 — CID 58174924

IUPAC3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]
SMILESCc1cc([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/C46H42N4O6/c1-29-23-35(49(51)52)25-33-19-21-45(55-41(29)33)43(3,4)37-11-7-9-13-39(37)47(45)27-31-15-17-32(18-16-31)28-48-40-14-10-8-12-38(40)44(5,6)46(48)22-20-34-26-36(50(53)54)24-30(2)42(34)56-46/h7-26H,27-28H2,1-6H3
InChIKeyPIPIBQZLGZLPIP-UHFFFAOYSA-N
MW746.86 g/mol
LogP10.32
Rot. Bonds6

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

3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole] (PubChem CID 58174924) has the molecular formula C46H42N4O6 and a molecular weight of 746.86 g/mol. Its IUPAC name is 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]
PubChem CID58174924
Molecular FormulaC46H42N4O6
Molecular Weight746.86 g/mol
Exact Mass746.31
IUPAC Name3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]
SMILESCc1cc([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/C46H42N4O6/c1-29-23-35(49(51)52)25-33-19-21-45(55-41(29)33)43(3,4)37-11-7-9-13-39(37)47(45)27-31-15-17-32(18-16-31)28-48-40-14-10-8-12-38(40)44(5,6)46(48)22-20-34-26-36(50(53)54)24-30(2)42(34)56-46/h7-26H,27-28H2,1-6H3
InChIKeyPIPIBQZLGZLPIP-UHFFFAOYSA-N
XLogP10.32
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole] (CID 58174924) is 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole] is Cc1cc([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 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]?
The InChIKey is PIPIBQZLGZLPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O6/c1-29-23-35(49(51)52)25-33-19-21-45(55-41(29)33)43(3,4)37-11-7-9-13-39(37)47(45)27-31-15-17-32(18-16-31)28-48-40-14-10-8-12-38(40)44(5,6)46(48)22-20-34-26-36(50(53)54)24-30(2)42(34)56-46/h7-26H,27-28H2,1-6H3.
What are the key properties of 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole]?
3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole] has a molecular weight of 746.86 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',8-trimethyl-6-nitro-1'-[[4-[(3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 58174924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).