8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

C51H43N3O — CID 155105362

IUPAC8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESCCCCc1cc2c(cn1)nc1c3c4cc(-c5ccccc5CCCC)c5ccc6ccc7c(-c8ccccc8CCCC)cc(c3c(=O)n21)c1c7c6c5c41
InChIInChI=1S/C51H43N3O/c1-4-7-14-29-16-10-12-19-33(29)37-26-39-46-44-35(37)23-21-31-22-24-36-38(34-20-13-11-17-30(34)15-8-5-2)27-40(47(46)45(36)43(31)44)49-48(39)50-53-41-28-52-32(18-9-6-3)25-42(41)54(50)51(49)55/h10-13,16-17,19-28H,4-9,14-15,18H2,1-3H3
InChIKeyLJAIUXKAYWCJPU-UHFFFAOYSA-N
MW713.92 g/mol
LogP13.27
Rot. Bonds11

About 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (PubChem CID 155105362) has the molecular formula C51H43N3O and a molecular weight of 713.92 g/mol. Its IUPAC name is 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.

Molecular Properties

Compound Name8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
PubChem CID155105362
Molecular FormulaC51H43N3O
Molecular Weight713.92 g/mol
Exact Mass713.34
IUPAC Name8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESCCCCc1cc2c(cn1)nc1c3c4cc(-c5ccccc5CCCC)c5ccc6ccc7c(-c8ccccc8CCCC)cc(c3c(=O)n21)c1c7c6c5c41
InChIInChI=1S/C51H43N3O/c1-4-7-14-29-16-10-12-19-33(29)37-26-39-46-44-35(37)23-21-31-22-24-36-38(34-20-13-11-17-30(34)15-8-5-2)27-40(47(46)45(36)43(31)44)49-48(39)50-53-41-28-52-32(18-9-6-3)25-42(41)54(50)51(49)55/h10-13,16-17,19-28H,4-9,14-15,18H2,1-3H3
InChIKeyLJAIUXKAYWCJPU-UHFFFAOYSA-N
XLogP13.27
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one 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

8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
CID 155105305
9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
CID 155105248
9,23-dibutyl-4-(2-phenyl-6-propylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
CID 155306276
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
CID 102494132
9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
CID 155306291
2-(2-butylphenyl)-1-[2-(2-butylphenyl)naphthalen-1-yl]oxynaphthalene
CID 67797892
3-butylbenzo[g]quinoxaline
CID 156775499
2-(2-butylphenyl)naphthalene
CID 58626566
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
3,6-dibutyl-1-phenylpyrene
CID 175309411
3-(2-butylphenyl)-6-chloro-2-fluoropyridine
CID 173372518
1-[(2-fluorophenyl)methyl]-6-propylpyrazolo[4,5-c]pyridine
CID 123808215

Frequently Asked Questions

What is the IUPAC name of 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The IUPAC name of 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (CID 155105362) is 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.
What is the SMILES notation for 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The canonical SMILES for 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is CCCCc1cc2c(cn1)nc1c3c4cc(-c5ccccc5CCCC)c5ccc6ccc7c(-c8ccccc8CCCC)cc(c3c(=O)n21)c1c7c6c5c41.
What is the InChIKey of 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The InChIKey is LJAIUXKAYWCJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N3O/c1-4-7-14-29-16-10-12-19-33(29)37-26-39-46-44-35(37)23-21-31-22-24-36-38(34-20-13-11-17-30(34)15-8-5-2)27-40(47(46)45(36)43(31)44)49-48(39)50-53-41-28-52-32(18-9-6-3)25-42(41)54(50)51(49)55/h10-13,16-17,19-28H,4-9,14-15,18H2,1-3H3.
What are the key properties of 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one has a molecular weight of 713.92 g/mol, XLogP of 13.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-16,30-bis(2-butylphenyl)-4,7,11-triazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is sourced from PubChem (CID 155105362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).