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

C45H39NO2 — CID 155306276

IUPAC9,23-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
SMILESCCCCc1cc2c3c(=O)n(-c4c(CCC)cccc4-c4ccccc4)c(=O)c3c3cc(CCCC)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C45H39NO2/c1-4-7-14-29-24-34-39-37-31(29)22-20-27-21-23-32-30(15-8-5-2)25-35(40(39)38(32)36(27)37)42-41(34)44(47)46(45(42)48)43-28(13-6-3)18-12-19-33(43)26-16-10-9-11-17-26/h9-12,16-25H,4-8,13-15H2,1-3H3
InChIKeyDHZUFOUQCGGSMP-UHFFFAOYSA-N
MW625.81 g/mol
LogP11.17
Rot. Bonds10

About 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

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 (PubChem CID 155306276) has the molecular formula C45H39NO2 and a molecular weight of 625.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,23-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
PubChem CID155306276
Molecular FormulaC45H39NO2
Molecular Weight625.81 g/mol
Exact Mass625.30
IUPAC Name9,23-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
SMILESCCCCc1cc2c3c(=O)n(-c4c(CCC)cccc4-c4ccccc4)c(=O)c3c3cc(CCCC)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C45H39NO2/c1-4-7-14-29-24-34-39-37-31(29)22-20-27-21-23-32-30(15-8-5-2)25-35(40(39)38(32)36(27)37)42-41(34)44(47)46(45(42)48)43-28(13-6-3)18-12-19-33(43)26-16-10-9-11-17-26/h9-12,16-25H,4-8,13-15H2,1-3H3
InChIKeyDHZUFOUQCGGSMP-UHFFFAOYSA-N
XLogP11.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3,6-dibutyl-1-phenylpyrene
CID 175309411
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
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
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
1,4-dibutyl-2-ethyl-5-(2-phenylphenyl)benzene
CID 174571021
gold;1-pentyl-2-phenylbenzene
CID 174945702
1,3-dibutyl-2-phenylbenzene
CID 15421912
7,18-bis(4-butyl-2,6-diphenylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139089394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc2c3c(=O)n(-c4c(CCC)cccc4-c4ccccc4)c(=O)c3c3cc(CCCC)c4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of 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?
The InChIKey is DHZUFOUQCGGSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39NO2/c1-4-7-14-29-24-34-39-37-31(29)22-20-27-21-23-32-30(15-8-5-2)25-35(40(39)38(32)36(27)37)42-41(34)44(47)46(45(42)48)43-28(13-6-3)18-12-19-33(43)26-16-10-9-11-17-26/h9-12,16-25H,4-8,13-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 625.81 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155306276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).