11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione

C50H52N4O4 — CID 15265890

IUPAC11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
SMILESCCN(CC)c1ccc(N=C2C=C3Cc4cccc(c4O)CC4=CC(=Nc5ccc(N(CC)CC)cc5C)C=C(Cc5cccc(c5O)CC(=C2)C3=O)C4=O)c(C)c1
InChIInChI=1S/C50H52N4O4/c1-7-53(8-2)43-17-19-45(31(5)21-43)51-41-27-37-23-33-13-11-15-35(47(33)55)25-39-29-42(52-46-20-18-44(22-32(46)6)54(9-3)10-4)30-40(50(39)58)26-36-16-12-14-34(48(36)56)24-38(28-41)49(37)57/h11-22,27-30,55-56H,7-10,23-26H2,1-6H3/b51-41-,52-42+
InChIKeyULAAROADKAZCPK-UVJBCRCQSA-N
MW772.99 g/mol
LogP9.71
Rot. Bonds8

About 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione

11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione (PubChem CID 15265890) has the molecular formula C50H52N4O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione.

Molecular Properties

Compound Name11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
PubChem CID15265890
Molecular FormulaC50H52N4O4
Molecular Weight772.99 g/mol
Exact Mass772.40
IUPAC Name11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
SMILESCCN(CC)c1ccc(N=C2C=C3Cc4cccc(c4O)CC4=CC(=Nc5ccc(N(CC)CC)cc5C)C=C(Cc5cccc(c5O)CC(=C2)C3=O)C4=O)c(C)c1
InChIInChI=1S/C50H52N4O4/c1-7-53(8-2)43-17-19-45(31(5)21-43)51-41-27-37-23-33-13-11-15-35(47(33)55)25-39-29-42(52-46-20-18-44(22-32(46)6)54(9-3)10-4)30-40(50(39)58)26-36-16-12-14-34(48(36)56)24-38(28-41)49(37)57/h11-22,27-30,55-56H,7-10,23-26H2,1-6H3/b51-41-,52-42+
InChIKeyULAAROADKAZCPK-UVJBCRCQSA-N
XLogP9.71
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione with MolForge

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Related Compounds

[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one
CID 144909441
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
4-[4-(diethylamino)-2-methylphenyl]imino-2-[(40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)methyl]cyclohexa-2,5-dien-1-one
CID 10909199
3-(diethylamino)-6-[4-(diethylamino)-2-hydroxyphenyl]iminocyclohexa-2,4-dien-1-one
CID 100989983
4-(diethylamino)-2,6-dimethylphenol
CID 15751872
N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135971933
7-(diethylamino)-4-methyl-1H-naphthalen-2-one
CID 146187300
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
CID 91746010
2,5-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclopentan-1-one
CID 54081484
3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
CID 87876579

Frequently Asked Questions

What is the IUPAC name of 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione?
The IUPAC name of 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione (CID 15265890) is 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione.
What is the SMILES notation for 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione?
The canonical SMILES for 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione is CCN(CC)c1ccc(N=C2C=C3Cc4cccc(c4O)CC4=CC(=Nc5ccc(N(CC)CC)cc5C)C=C(Cc5cccc(c5O)CC(=C2)C3=O)C4=O)c(C)c1.
What is the InChIKey of 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione?
The InChIKey is ULAAROADKAZCPK-UVJBCRCQSA-N. The full InChI is InChI=1S/C50H52N4O4/c1-7-53(8-2)43-17-19-45(31(5)21-43)51-41-27-37-23-33-13-11-15-35(47(33)55)25-39-29-42(52-46-20-18-44(22-32(46)6)54(9-3)10-4)30-40(50(39)58)26-36-16-12-14-34(48(36)56)24-38(28-41)49(37)57/h11-22,27-30,55-56H,7-10,23-26H2,1-6H3/b51-41-,52-42+.
What are the key properties of 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione?
11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione has a molecular weight of 772.99 g/mol, XLogP of 9.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione is sourced from PubChem (CID 15265890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).