[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C47H42FN5O6P2 — CID 20605777

IUPAC[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42FN5O6P2/c1-56-38-21-13-33(14-22-38)47(32-9-5-3-6-10-32,34-15-23-39(57-2)24-16-34)58-31-52(37-19-17-36(18-20-37)51-50-35-11-7-4-8-12-35)30-45(54)53-28-27-40-41-29-43(46(55)59-61(48)60)49-42(41)25-26-44(40)53/h3-26,29,49H,27-28,30-31,60H2,1-2H3/b51-50+
InChIKeyMWCHZJGTLYAWGH-VPWQGRENSA-N
MW853.83 g/mol
LogP11.19
Rot. Bonds15

About [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 20605777) has the molecular formula C47H42FN5O6P2 and a molecular weight of 853.83 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID20605777
Molecular FormulaC47H42FN5O6P2
Molecular Weight853.83 g/mol
Exact Mass853.26
IUPAC Name[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42FN5O6P2/c1-56-38-21-13-33(14-22-38)47(32-9-5-3-6-10-32,34-15-23-39(57-2)24-16-34)58-31-52(37-19-17-36(18-20-37)51-50-35-11-7-4-8-12-35)30-45(54)53-28-27-40-41-29-43(46(55)59-61(48)60)49-42(41)25-26-44(40)53/h3-26,29,49H,27-28,30-31,60H2,1-2H3/b51-50+
InChIKeyMWCHZJGTLYAWGH-VPWQGRENSA-N
XLogP11.19
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.83
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 20605777) is [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is MWCHZJGTLYAWGH-VPWQGRENSA-N. The full InChI is InChI=1S/C47H42FN5O6P2/c1-56-38-21-13-33(14-22-38)47(32-9-5-3-6-10-32,34-15-23-39(57-2)24-16-34)58-31-52(37-19-17-36(18-20-37)51-50-35-11-7-4-8-12-35)30-45(54)53-28-27-40-41-29-43(46(55)59-61(48)60)49-42(41)25-26-44(40)53/h3-26,29,49H,27-28,30-31,60H2,1-2H3/b51-50+.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 853.83 g/mol, XLogP of 11.19, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 20605777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).