3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C34H24Br3NO2 — CID 151010533

IUPAC3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Br)cc(Br)c5cccc(c6c(Br)cc(c2c36)C1=O)c54
InChIInChI=1S/C34H24Br3NO2/c1-15(2)17-7-5-8-18(16(3)4)32(17)38-33(39)22-12-11-21-29-26(37)14-24(35)19-9-6-10-20(27(19)29)30-25(36)13-23(34(38)40)28(22)31(21)30/h5-16H,1-4H3
InChIKeyLVZNEAPJJXQRGS-UHFFFAOYSA-N
MW718.28 g/mol
LogP11.07
Rot. Bonds3

About 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 151010533) has the molecular formula C34H24Br3NO2 and a molecular weight of 718.28 g/mol. Its IUPAC name is 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

Compound Name3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
PubChem CID151010533
Molecular FormulaC34H24Br3NO2
Molecular Weight718.28 g/mol
Exact Mass714.94
IUPAC Name3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Br)cc(Br)c5cccc(c6c(Br)cc(c2c36)C1=O)c54
InChIInChI=1S/C34H24Br3NO2/c1-15(2)17-7-5-8-18(16(3)4)32(17)38-33(39)22-12-11-21-29-26(37)14-24(35)19-9-6-10-20(27(19)29)30-25(36)13-23(34(38)40)28(22)31(21)30/h5-16H,1-4H3
InChIKeyLVZNEAPJJXQRGS-UHFFFAOYSA-N
XLogP11.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.28
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione with MolForge

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Related Compounds

11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 123781168
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-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 102307160
11,14-dichloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101491453
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785
11-(9,10-dioxoanthracen-2-yl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 71601604
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[4-[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 59847159
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 118426719
6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 159445510
11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 172537005
11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
CID 90837031
16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 135017342
16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 135017343

Frequently Asked Questions

What is the IUPAC name of 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The IUPAC name of 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 151010533) is 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.
What is the SMILES notation for 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The canonical SMILES for 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Br)cc(Br)c5cccc(c6c(Br)cc(c2c36)C1=O)c54.
What is the InChIKey of 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The InChIKey is LVZNEAPJJXQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br3NO2/c1-15(2)17-7-5-8-18(16(3)4)32(17)38-33(39)22-12-11-21-29-26(37)14-24(35)19-9-6-10-20(27(19)29)30-25(36)13-23(34(38)40)28(22)31(21)30/h5-16H,1-4H3.
What are the key properties of 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 718.28 g/mol, XLogP of 11.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 151010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).