16-tert-butyl-17-methylidene-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-decaen-15-one

C27H21NO — CID 122413989

IUPAC16-tert-butyl-17-methylidene-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-decaen-15-one
SMILESC=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54
InChIInChI=1S/C27H21NO/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4/h5-14H,1H2,2-4H3
InChIKeyWPBYOLMDHQJOAJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.94
Rot. Bonds

About 16-tert-butyl-17-methylidene-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-decaen-15-one

16-tert-butyl-17-methylidene-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-decaen-15-one (PubChem CID 122413989) has the molecular formula C27H21NO and a molecular weight of 375.47 g/mol. Its IUPAC name is 16-tert-butyl-17-methylidene-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-decaen-15-one.

Molecular Properties

Compound Name16-tert-butyl-17-methylidene-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-decaen-15-one
PubChem CID122413989
Molecular FormulaC27H21NO
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name16-tert-butyl-17-methylidene-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-decaen-15-one
SMILESC=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54
InChIInChI=1S/C27H21NO/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4/h5-14H,1H2,2-4H3
InChIKeyWPBYOLMDHQJOAJ-UHFFFAOYSA-N
XLogP5.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-tert-butyl-17-methylidene-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-decaen-15-one with MolForge

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Related Compounds

heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
ethane;17-methylidene-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-decaen-15-one
CID 171101903
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
3,4-dimethylperylene
CID 20583839
2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-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-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene
CID 161007083
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
1,3-ditert-butylquinazoline-2,4-dione
CID 69087292
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
acetic acid;perylene
CID 175230474
16-phosphahexacyclo[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 163662385
butane;perylene
CID 159762170
16-(2,5-ditert-butylphenyl)-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 11081772

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-17-methylidene-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-decaen-15-one?
The IUPAC name of 16-tert-butyl-17-methylidene-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-decaen-15-one (CID 122413989) is 16-tert-butyl-17-methylidene-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-decaen-15-one.
What is the SMILES notation for 16-tert-butyl-17-methylidene-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-decaen-15-one?
The canonical SMILES for 16-tert-butyl-17-methylidene-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-decaen-15-one is C=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54.
What is the InChIKey of 16-tert-butyl-17-methylidene-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-decaen-15-one?
The InChIKey is WPBYOLMDHQJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4/h5-14H,1H2,2-4H3.
What are the key properties of 16-tert-butyl-17-methylidene-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-decaen-15-one?
16-tert-butyl-17-methylidene-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-decaen-15-one has a molecular weight of 375.47 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-17-methylidene-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-decaen-15-one is sourced from PubChem (CID 122413989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).