18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

C36H28N2 — CID 134184183

IUPAC18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
SMILESCC(C)(C)c1ccc(-n2c3c4ccccc4ccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1
InChIInChI=1S/C36H28N2/c1-36(2,3)23-17-19-24(20-18-23)38-34-25-11-5-4-10-22(25)16-21-29(34)32-31-28-14-8-9-15-30(28)37-33(31)26-12-6-7-13-27(26)35(32)38/h4-21,37H,1-3H3
InChIKeyVHQOJUWYOTUPKG-UHFFFAOYSA-N
MW488.63 g/mol
LogP10.02
Rot. Bonds1

About 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (PubChem CID 134184183) has the molecular formula C36H28N2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
PubChem CID134184183
Molecular FormulaC36H28N2
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
SMILESCC(C)(C)c1ccc(-n2c3c4ccccc4ccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1
InChIInChI=1S/C36H28N2/c1-36(2,3)23-17-19-24(20-18-23)38-34-25-11-5-4-10-22(25)16-21-29(34)32-31-28-14-8-9-15-30(28)37-33(31)26-12-6-7-13-27(26)35(32)38/h4-21,37H,1-3H3
InChIKeyVHQOJUWYOTUPKG-UHFFFAOYSA-N
XLogP10.02
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

18-[4-(9-phenylfluoren-9-yl)phenyl]-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134184382
24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146341842
4-tert-butyl-N-(4-carbazol-9-ylphenyl)-N-[4-(12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)phenyl]aniline
CID 66585153
19-(4-phenylphenyl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
CID 135162831
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 144609341
28-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,28-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 137427316
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672692
5-[3,5-bis(4-tert-butylphenyl)phenyl]-12H-indolo[3,2-c]carbazole
CID 175982941
9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672697
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725

Frequently Asked Questions

What is the IUPAC name of 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The IUPAC name of 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (CID 134184183) is 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is CC(C)(C)c1ccc(-n2c3c4ccccc4ccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1.
What is the InChIKey of 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The InChIKey is VHQOJUWYOTUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2/c1-36(2,3)23-17-19-24(20-18-23)38-34-25-11-5-4-10-22(25)16-21-29(34)32-31-28-14-8-9-15-30(28)37-33(31)26-12-6-7-13-27(26)35(32)38/h4-21,37H,1-3H3.
What are the key properties of 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene has a molecular weight of 488.63 g/mol, XLogP of 10.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-tert-butylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 134184183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).