16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C48H39NO4 — CID 129013111

IUPAC16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCc1ccc(OCOc2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)cc2)cc1
InChIInChI=1S/C48H39NO4/c1-27(2)33-8-6-9-34(28(3)4)46(33)49-47(50)41-24-22-39-37-11-7-10-36-35(20-21-38(43(36)37)40-23-25-42(48(49)51)45(41)44(39)40)30-14-18-32(19-15-30)53-26-52-31-16-12-29(5)13-17-31/h6-25,27-28H,26H2,1-5H3
InChIKeyYGKAEEAHXLHZFM-UHFFFAOYSA-N
MW693.84 g/mol
LogP12.18
Rot. Bonds8

About 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 129013111) has the molecular formula C48H39NO4 and a molecular weight of 693.84 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID129013111
Molecular FormulaC48H39NO4
Molecular Weight693.84 g/mol
Exact Mass693.29
IUPAC Name16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCc1ccc(OCOc2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)cc2)cc1
InChIInChI=1S/C48H39NO4/c1-27(2)33-8-6-9-34(28(3)4)46(33)49-47(50)41-24-22-39-37-11-7-10-36-35(20-21-38(43(36)37)40-23-25-42(48(49)51)45(41)44(39)40)30-14-18-32(19-15-30)53-26-52-31-16-12-29(5)13-17-31/h6-25,27-28H,26H2,1-5H3
InChIKeyYGKAEEAHXLHZFM-UHFFFAOYSA-N
XLogP12.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 129013111) is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is Cc1ccc(OCOc2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)cc2)cc1.
What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is YGKAEEAHXLHZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NO4/c1-27(2)33-8-6-9-34(28(3)4)46(33)49-47(50)41-24-22-39-37-11-7-10-36-35(20-21-38(43(36)37)40-23-25-42(48(49)51)45(41)44(39)40)30-14-18-32(19-15-30)53-26-52-31-16-12-29(5)13-17-31/h6-25,27-28H,26H2,1-5H3.
What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 693.84 g/mol, XLogP of 12.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 129013111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).