1'-[[3,5-bis[(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]

C66H60N6O9S2 — CID 58520569

About 1'-[[3,5-bis[(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'-[[3,5-bis[(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 58520569) has the molecular formula C66H60N6O9S2 and a molecular weight of 1145.37 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',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 1'-[[3,5-bis[(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: 58520569
• Molecular Formula: C66H60N6O9S2
• Molecular Weight: 1145.37 g/mol
• Exact Mass: 1144.39
• IUPAC Name: 1'-[[3,5-bis[(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]
• SMILES: CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)c2)c2ccccc2C1(C)C
• InChI: InChI=1S/C66H60N6O9S2/c1-40-28-47(70(73)74)32-44-22-25-64(79-58(40)44)61(2,3)50-16-10-13-19-53(50)67(64)37-41-29-42(38-68-54-20-14-11-17-51(54)62(4,5)65(68)26-23-45-33-48(71(75)76)35-56(82-8)59(45)80-65)31-43(30-41)39-69-55-21-15-12-18-52(55)63(6,7)66(69)27-24-46-34-49(72(77)78)36-57(83-9)60(46)81-66/h10-36H,37-39H2,1-9H3
• InChIKey: MKZKTGAUKUWBNY-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 166.83 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.37
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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',8-trimethyl-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',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58520569) is 1'-[[3,5-bis[(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'-[[3,5-bis[(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'-[[3,5-bis[(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(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)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',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The InChIKey is MKZKTGAUKUWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N6O9S2/c1-40-28-47(70(73)74)32-44-22-25-64(79-58(40)44)61(2,3)50-16-10-13-19-53(50)67(64)37-41-29-42(38-68-54-20-14-11-17-51(54)62(4,5)65(68)26-23-45-33-48(71(75)76)35-56(82-8)59(45)80-65)31-43(30-41)39-69-55-21-15-12-18-52(55)63(6,7)66(69)27-24-46-34-49(72(77)78)36-57(83-9)60(46)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',8-trimethyl-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',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 1145.37 g/mol, XLogP of 15.46, 11 rotatable bonds, 0 hydrogen bond donors, and 14 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',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58520569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).