11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

C31H19N3O — CID 168933239

IUPAC11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
SMILESO=c1[nH]c2cc3c(cc2c2cc4c(cc12)[nH]c1ccccc14)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C31H19N3O/c35-31-25-16-27-22(19-10-4-6-12-26(19)32-27)14-21(25)23-15-24-20-11-5-7-13-29(20)34(18-8-2-1-3-9-18)30(24)17-28(23)33-31/h1-17,32H,(H,33,35)
InChIKeyYQAVGABNLHAMCK-UHFFFAOYSA-N
MW449.51 g/mol
LogP7.41
Rot. Bonds1

About 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (PubChem CID 168933239) has the molecular formula C31H19N3O and a molecular weight of 449.51 g/mol. Its IUPAC name is 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.

Molecular Properties

Compound Name11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
PubChem CID168933239
Molecular FormulaC31H19N3O
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
SMILESO=c1[nH]c2cc3c(cc2c2cc4c(cc12)[nH]c1ccccc14)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C31H19N3O/c35-31-25-16-27-22(19-10-4-6-12-26(19)32-27)14-21(25)23-15-24-20-11-5-7-13-29(20)34(18-8-2-1-3-9-18)30(24)17-28(23)33-31/h1-17,32H,(H,33,35)
InChIKeyYQAVGABNLHAMCK-UHFFFAOYSA-N
XLogP7.41
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one with MolForge

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Related Compounds

11,19-diphenyl-11,15,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 139504800
5-(4-fluorophenyl)-7H-indolo[2,3-b]carbazole
CID 147994164
4,19-diphenyl-4,15,19-triazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 139504777
13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione
CID 142384549
3-carbazol-9-yl-9-[9-[9-[9-[9-[9-(9H-carbazol-3-yl)carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25208834
(Z)-but-2-ene;3-(9H-carbazol-3-yl)-9-phenylcarbazole
CID 145055834
3-(9-phenylcarbazol-3-yl)-6-[4-(9-phenylcarbazol-3-yl)phenyl]-9H-carbazole
CID 59307187
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-7H-indolo[2,3-b]carbazole
CID 167267797
1-(9-phenylcarbazol-3-yl)quinazoline-2,4-dione
CID 122491694
20-phenyl-8,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 166015522
5-(9H-carbazol-3-yl)-7-phenylindolo[2,3-b]carbazole;(3Z,5Z)-hepta-1,3,5-triene
CID 145396754
N-[4-[4-[N-(9H-carbazol-2-yl)anilino]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 146233031

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The IUPAC name of 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (CID 168933239) is 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.
What is the SMILES notation for 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The canonical SMILES for 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is O=c1[nH]c2cc3c(cc2c2cc4c(cc12)[nH]c1ccccc14)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The InChIKey is YQAVGABNLHAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O/c35-31-25-16-27-22(19-10-4-6-12-26(19)32-27)14-21(25)23-15-24-20-11-5-7-13-29(20)34(18-8-2-1-3-9-18)30(24)17-28(23)33-31/h1-17,32H,(H,33,35).
What are the key properties of 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one has a molecular weight of 449.51 g/mol, XLogP of 7.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is sourced from PubChem (CID 168933239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).