12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene

C54H50N2 — CID 58568639

IUPAC12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene
SMILESCc1cc(C)c(-c2cc3cc(c2)-c2c(ccc4ccccc24)N(C)Cc2cc(-c4c(C)cc(C)cc4C)cc(c2)-c2c(ccc4ccccc24)N(C)C3)c(C)c1
InChIInChI=1S/C54H50N2/c1-33-21-35(3)51(36(4)22-33)43-25-39-27-45(29-43)53-47-15-11-9-13-41(47)17-19-49(53)56(8)32-40-26-44(52-37(5)23-34(2)24-38(52)6)30-46(28-40)54-48-16-12-10-14-42(48)18-20-50(54)55(7)31-39/h9-30H,31-32H2,1-8H3
InChIKeyJFQJPRLFXMHGBQ-UHFFFAOYSA-N
MW727.01 g/mol
LogP14.10
Rot. Bonds2

About 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene

12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene (PubChem CID 58568639) has the molecular formula C54H50N2 and a molecular weight of 727.01 g/mol. Its IUPAC name is 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene.

Molecular Properties

Compound Name12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene
PubChem CID58568639
Molecular FormulaC54H50N2
Molecular Weight727.01 g/mol
Exact Mass726.40
IUPAC Name12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene
SMILESCc1cc(C)c(-c2cc3cc(c2)-c2c(ccc4ccccc24)N(C)Cc2cc(-c4c(C)cc(C)cc4C)cc(c2)-c2c(ccc4ccccc24)N(C)C3)c(C)c1
InChIInChI=1S/C54H50N2/c1-33-21-35(3)51(36(4)22-33)43-25-39-27-45(29-43)53-47-15-11-9-13-41(47)17-19-49(53)56(8)32-40-26-44(52-37(5)23-34(2)24-38(52)6)30-46(28-40)54-48-16-12-10-14-42(48)18-20-50(54)55(7)31-39/h9-30H,31-32H2,1-8H3
InChIKeyJFQJPRLFXMHGBQ-UHFFFAOYSA-N
XLogP14.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene with MolForge

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Related Compounds

12,29-dimethyl-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(34),2(11),3,5,7,9,14(36),15,17,19(28),20,22,24,26,31(35),32-hexadecaene
CID 58568656
methane;9-naphthalen-2-yl-10-[3-(2,4,6-trimethylphenyl)phenyl]anthracene
CID 143043876
8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene
CID 58568594
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 58185016
2-[9,9-dimethyl-7-(3-naphthalen-1-ylphenyl)fluoren-2-yl]-7-[9,9-dimethyl-7-[3-(2,4,6-trimethylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881037
2-methyl-1-(3-methylnaphthalen-1-yl)naphthalene
CID 15148511
31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
CID 102432922
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
phenanthrene;toluene
CID 158347700

Frequently Asked Questions

What is the IUPAC name of 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene?
The IUPAC name of 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene (CID 58568639) is 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene.
What is the SMILES notation for 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene?
The canonical SMILES for 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene is Cc1cc(C)c(-c2cc3cc(c2)-c2c(ccc4ccccc24)N(C)Cc2cc(-c4c(C)cc(C)cc4C)cc(c2)-c2c(ccc4ccccc24)N(C)C3)c(C)c1.
What is the InChIKey of 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene?
The InChIKey is JFQJPRLFXMHGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2/c1-33-21-35(3)51(36(4)22-33)43-25-39-27-45(29-43)53-47-15-11-9-13-41(47)17-19-49(53)56(8)32-40-26-44(52-37(5)23-34(2)24-38(52)6)30-46(28-40)54-48-16-12-10-14-42(48)18-20-50(54)55(7)31-39/h9-30H,31-32H2,1-8H3.
What are the key properties of 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene?
12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene has a molecular weight of 727.01 g/mol, XLogP of 14.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,29-dimethyl-16,33-bis(2,4,6-trimethylphenyl)-12,29-diazaheptacyclo[29.3.1.114,18.02,11.03,8.019,28.020,25]hexatriaconta-1(35),2(11),3,5,7,9,14,16,18(36),19(28),20,22,24,26,31,33-hexadecaene is sourced from PubChem (CID 58568639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).