5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

C44H40N2 — CID 118133899

IUPAC5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc4ccc5c6c(cc7ccc(c4c75)c32)C(C)(C(C)C)c2ccc(C(C)(C)C)nc2-6)c1
InChIInChI=1S/C44H40N2/c1-24(2)44(8)34-17-18-37(43(5,6)7)45-41(34)40-31-15-13-27-22-33-30-11-9-10-12-36(30)46(29-20-25(3)19-26(4)21-29)42(33)32-16-14-28(23-35(40)44)38(31)39(27)32/h9-24H,1-8H3
InChIKeyZQJCKCLSIKITLW-UHFFFAOYSA-N
MW596.82 g/mol
LogP11.93
Rot. Bonds2

About 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (PubChem CID 118133899) has the molecular formula C44H40N2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.

Molecular Properties

Compound Name5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
PubChem CID118133899
Molecular FormulaC44H40N2
Molecular Weight596.82 g/mol
Exact Mass596.32
IUPAC Name5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCc1cc(C)cc(-n2c3ccccc3c3cc4ccc5c6c(cc7ccc(c4c75)c32)C(C)(C(C)C)c2ccc(C(C)(C)C)nc2-6)c1
InChIInChI=1S/C44H40N2/c1-24(2)44(8)34-17-18-37(43(5,6)7)45-41(34)40-31-15-13-27-22-33-30-11-9-10-12-36(30)46(29-20-25(3)19-26(4)21-29)42(33)32-16-14-28(23-35(40)44)38(31)39(27)32/h9-24H,1-8H3
InChIKeyZQJCKCLSIKITLW-UHFFFAOYSA-N
XLogP11.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene with MolForge

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Related Compounds

5,20-ditert-butyl-9,24-bis(3,5-dimethylphenyl)-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133910
16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 90381345
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161465
12-(9,9-dimethylfluoren-3-yl)-24-phenyl-3-(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene
CID 146554597
3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301033
3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161447
9,9-dimethyl-N-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]fluoren-2-amine
CID 89341684
3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
CID 139573418
4-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 89341685
9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene
CID 118133870
CID 134551819
CID 134551819

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The IUPAC name of 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (CID 118133899) is 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.
What is the SMILES notation for 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The canonical SMILES for 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is Cc1cc(C)cc(-n2c3ccccc3c3cc4ccc5c6c(cc7ccc(c4c75)c32)C(C)(C(C)C)c2ccc(C(C)(C)C)nc2-6)c1.
What is the InChIKey of 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The InChIKey is ZQJCKCLSIKITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2/c1-24(2)44(8)34-17-18-37(43(5,6)7)45-41(34)40-31-15-13-27-22-33-30-11-9-10-12-36(30)46(29-20-25(3)19-26(4)21-29)42(33)32-16-14-28(23-35(40)44)38(31)39(27)32/h9-24H,1-8H3.
What are the key properties of 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene has a molecular weight of 596.82 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-17-(3,5-dimethylphenyl)-9-methyl-9-propan-2-yl-4,17-diazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is sourced from PubChem (CID 118133899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).