16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene

C27H19N — CID 170394261

IUPAC16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene
SMILESCc1cc2c3c4c(cccc14)C1C(=Nc4ccccc41)C3c1ccccc1C2
InChIInChI=1S/C27H19N/c1-15-13-17-14-16-7-2-3-8-19(16)26-23(17)24-18(15)10-6-11-21(24)25-20-9-4-5-12-22(20)28-27(25)26/h2-13,25-26H,14H2,1H3
InChIKeyPLHKVRUUENSIAC-UHFFFAOYSA-N
MW357.46 g/mol
LogP6.42
Rot. Bonds

About 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene

16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene (PubChem CID 170394261) has the molecular formula C27H19N and a molecular weight of 357.46 g/mol. Its IUPAC name is 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene.

Molecular Properties

Compound Name16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene
PubChem CID170394261
Molecular FormulaC27H19N
Molecular Weight357.46 g/mol
Exact Mass357.15
IUPAC Name16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene
SMILESCc1cc2c3c4c(cccc14)C1C(=Nc4ccccc41)C3c1ccccc1C2
InChIInChI=1S/C27H19N/c1-15-13-17-14-16-7-2-3-8-19(16)26-23(17)24-18(15)10-6-11-21(24)25-20-9-4-5-12-22(20)28-27(25)26/h2-13,25-26H,14H2,1H3
InChIKeyPLHKVRUUENSIAC-UHFFFAOYSA-N
XLogP6.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene with MolForge

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Related Compounds

13,17-dimethyl-11-phenyl-9-azahexacyclo[10.7.1.14,19.02,10.03,8.016,20]henicosa-1(19),3,5,7,9,12,14,16(20),17-nonaene
CID 170394259
12,14,16-trimethyl-19-phenyl-3-azaheptacyclo[13.9.2.02,10.04,9.011,26.018,25.020,24]hexacosa-2,4,6,8,11,13,15(26),16,18(25),20(24),22-undecaene
CID 170394219
ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)
CID 167587825
7-phenyl-7,12-dihydropleiadene
CID 615155
4,5-dimethyl-9H-fluorene
CID 14389533
2,6-dimethyl-1H-phenalene
CID 15861609
tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
CID 18362646
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
9-iodo-9,10-dihydroanthracene
CID 70258846
3,20-dimethylpentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166496732
(3-methoxy-9,10-dihydroanthracen-9-yl)methanamine;hydrobromide
CID 25139016
2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline
CID 23405066

Frequently Asked Questions

What is the IUPAC name of 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene?
The IUPAC name of 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene (CID 170394261) is 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene.
What is the SMILES notation for 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene?
The canonical SMILES for 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene is Cc1cc2c3c4c(cccc14)C1C(=Nc4ccccc41)C3c1ccccc1C2.
What is the InChIKey of 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene?
The InChIKey is PLHKVRUUENSIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N/c1-15-13-17-14-16-7-2-3-8-19(16)26-23(17)24-18(15)10-6-11-21(24)25-20-9-4-5-12-22(20)28-27(25)26/h2-13,25-26H,14H2,1H3.
What are the key properties of 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene?
16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene has a molecular weight of 357.46 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-3-azaheptacyclo[13.10.2.02,10.04,9.011,27.018,26.020,25]heptacosa-2,4,6,8,11,13,15(27),16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 170394261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).