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

C69H58FN9O8P2 — CID 20605772

IUPAC[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)C6Cc7c(ccc8[nH]c(C(=O)OP(F)P)cc78)N6)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C69H58FN9O8P2/c1-84-47-21-13-42(14-22-47)69(41-9-5-3-6-10-41,43-15-23-48(85-2)24-16-43)86-40-77(46-19-17-45(18-20-46)76-75-44-11-7-4-8-12-44)39-65(80)78-33-31-49-52-37-61(73-58(52)27-29-63(49)78)67(82)79-34-32-50-51-35-59(72-57(51)28-30-64(50)79)66(81)60-36-53-54-38-62(68(83)87-89(70)88)74-56(54)26-25-55(53)71-60/h3-30,35,37-38,60,71-74H,31-34,36,39-40,88H2,1-2H3/b76-75+
InChIKeyIOMUBRFZFUYCQX-ZMFPCWMMSA-N
MW1222.22 g/mol
LogP14.58
Rot. Bonds18

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

[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 20605772) has the molecular formula C69H58FN9O8P2 and a molecular weight of 1222.22 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
PubChem CID20605772
Molecular FormulaC69H58FN9O8P2
Molecular Weight1222.22 g/mol
Exact Mass1221.39
IUPAC Name[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)C6Cc7c(ccc8[nH]c(C(=O)OP(F)P)cc78)N6)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C69H58FN9O8P2/c1-84-47-21-13-42(14-22-47)69(41-9-5-3-6-10-41,43-15-23-48(85-2)24-16-43)86-40-77(46-19-17-45(18-20-46)76-75-44-11-7-4-8-12-44)39-65(80)78-33-31-49-52-37-61(73-58(52)27-29-63(49)78)67(82)79-34-32-50-51-35-59(72-57(51)28-30-64(50)79)66(81)60-36-53-54-38-62(68(83)87-89(70)88)74-56(54)26-25-55(53)71-60/h3-30,35,37-38,60,71-74H,31-34,36,39-40,88H2,1-2H3/b76-75+
InChIKeyIOMUBRFZFUYCQX-ZMFPCWMMSA-N
XLogP14.58
TPSA199.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.22
LogP ≤ 514.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605774
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605775
[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
[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20605778
(2-fluorodiphosphanyl) 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 20723772
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 22314711
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 22890117
(2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 58165712
(2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 58729387
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 58774077
[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 58774079
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methyldiazenyl)anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 58774081

Frequently Asked Questions

What is the IUPAC name of [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (CID 20605772) is [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)C6Cc7c(ccc8[nH]c(C(=O)OP(F)P)cc78)N6)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is IOMUBRFZFUYCQX-ZMFPCWMMSA-N. The full InChI is InChI=1S/C69H58FN9O8P2/c1-84-47-21-13-42(14-22-47)69(41-9-5-3-6-10-41,43-15-23-48(85-2)24-16-43)86-40-77(46-19-17-45(18-20-46)76-75-44-11-7-4-8-12-44)39-65(80)78-33-31-49-52-37-61(73-58(52)27-29-63(49)78)67(82)79-34-32-50-51-35-59(72-57(51)28-30-64(50)79)66(81)60-36-53-54-38-62(68(83)87-89(70)88)74-56(54)26-25-55(53)71-60/h3-30,35,37-38,60,71-74H,31-34,36,39-40,88H2,1-2H3/b76-75+.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1222.22 g/mol, XLogP of 14.58, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 20605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).