[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

C64H56FN9O8P2 — CID 58774081

IUPAC[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
SMILESC/N=N/c1ccc(N(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OP(F)P)cc76)cc54)cc32)cc1
InChIInChI=1S/C64H56FN9O8P2/c1-66-70-41-13-15-42(16-14-41)71(37-81-64(38-7-5-4-6-8-38,39-9-17-43(79-2)18-10-39)40-11-19-44(80-3)20-12-40)36-60(75)72-30-27-45-48-33-54(67-51(48)21-24-57(45)72)61(76)73-31-28-46-49-34-55(68-52(49)22-25-58(46)73)62(77)74-32-29-47-50-35-56(63(78)82-84(65)83)69-53(50)23-26-59(47)74/h4-26,33-35,67-69H,27-32,36-37,83H2,1-3H3/b70-66+
InChIKeyPNKCQXAPAYCIKI-AODAXDSHSA-N
MW1160.15 g/mol
LogP12.86
Rot. Bonds16

About [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

[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 (PubChem CID 58774081) has the molecular formula C64H56FN9O8P2 and a molecular weight of 1160.15 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58774081
Molecular FormulaC64H56FN9O8P2
Molecular Weight1160.15 g/mol
Exact Mass1159.37
IUPAC Name[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
SMILESC/N=N/c1ccc(N(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OP(F)P)cc76)cc54)cc32)cc1
InChIInChI=1S/C64H56FN9O8P2/c1-66-70-41-13-15-42(16-14-41)71(37-81-64(38-7-5-4-6-8-38,39-9-17-43(79-2)18-10-39)40-11-19-44(80-3)20-12-40)36-60(75)72-30-27-45-48-33-54(67-51(48)21-24-57(45)72)61(76)73-31-28-46-49-34-55(68-52(49)22-25-58(46)73)62(77)74-32-29-47-50-35-56(63(78)82-84(65)83)69-53(50)23-26-59(47)74/h4-26,33-35,67-69H,27-32,36-37,83H2,1-3H3/b70-66+
InChIKeyPNKCQXAPAYCIKI-AODAXDSHSA-N
XLogP12.86
TPSA190.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.15
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C/N=N/c1ccc(N(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OP(F)P)cc76)cc54)cc32)cc1.
What is the InChIKey of [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?
The InChIKey is PNKCQXAPAYCIKI-AODAXDSHSA-N. The full InChI is InChI=1S/C64H56FN9O8P2/c1-66-70-41-13-15-42(16-14-41)71(37-81-64(38-7-5-4-6-8-38,39-9-17-43(79-2)18-10-39)40-11-19-44(80-3)20-12-40)36-60(75)72-30-27-45-48-33-54(67-51(48)21-24-57(45)72)61(76)73-31-28-46-49-34-55(68-52(49)22-25-58(46)73)62(77)74-32-29-47-50-35-56(63(78)82-84(65)83)69-53(50)23-26-59(47)74/h4-26,33-35,67-69H,27-32,36-37,83H2,1-3H3/b70-66+.
What are the key properties of [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?
[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 has a molecular weight of 1160.15 g/mol, XLogP of 12.86, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58774081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).