13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene

C33H25N3 — CID 153016646

IUPAC13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
SMILESCC(C)(C)c1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13
InChIInChI=1S/C33H25N3/c1-33(2,3)26-13-7-6-12-23(26)22-17-25-24-16-20-10-4-5-11-21(20)18-29(24)36-31(25)30(19-22)35-28-15-9-8-14-27(28)34-32(35)36/h4-19H,1-3H3
InChIKeyVBCPDHVYWPFMIJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP8.60
Rot. Bonds1

About 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene

13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene (PubChem CID 153016646) has the molecular formula C33H25N3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
PubChem CID153016646
Molecular FormulaC33H25N3
Molecular Weight463.58 g/mol
Exact Mass463.20
IUPAC Name13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
SMILESCC(C)(C)c1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13
InChIInChI=1S/C33H25N3/c1-33(2,3)26-13-7-6-12-23(26)22-17-25-24-16-20-10-4-5-11-21(20)18-29(24)36-31(25)30(19-22)35-28-15-9-8-14-27(28)34-32(35)36/h4-19H,1-3H3
InChIKeyVBCPDHVYWPFMIJ-UHFFFAOYSA-N
XLogP8.60
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile
CID 154926767
13-(3,5-dimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 146652312
13-(9,9-dimethylfluoren-4-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 146652303
14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 140863279
N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile
CID 159537434
13-carbazol-9-yl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(3,6-ditert-butylcarbazol-9-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(9-phenylcarbazol-2-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene;13-(9-phenylcarbazol-4-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 158801005
7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene
CID 146652576
12-(6-naphthalen-2-ylnaphthalen-2-yl)-2,9,17,24-tetrazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(24),3,5,7,9,11,13,15,18,20,22-undecaene
CID 147010243
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772388
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
24-(4-carbazol-9-ylphenyl)-13-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,10-triazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene
CID 163885630

Frequently Asked Questions

What is the IUPAC name of 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The IUPAC name of 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene (CID 153016646) is 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene.
What is the SMILES notation for 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The canonical SMILES for 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene is CC(C)(C)c1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13.
What is the InChIKey of 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The InChIKey is VBCPDHVYWPFMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3/c1-33(2,3)26-13-7-6-12-23(26)22-17-25-24-16-20-10-4-5-11-21(20)18-29(24)36-31(25)30(19-22)35-28-15-9-8-14-27(28)34-32(35)36/h4-19H,1-3H3.
What are the key properties of 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene has a molecular weight of 463.58 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene is sourced from PubChem (CID 153016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).