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

C36H30N2 — CID 58568656

IUPAC12,29-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
SMILESCN1Cc2cccc(c2)-c2c(ccc3ccccc23)N(C)Cc2cccc(c2)-c2c1ccc1ccccc21
InChIInChI=1S/C36H30N2/c1-37-23-25-9-7-14-30(21-25)36-32-16-6-4-12-28(32)18-20-34(36)38(2)24-26-10-8-13-29(22-26)35-31-15-5-3-11-27(31)17-19-33(35)37/h3-22H,23-24H2,1-2H3
InChIKeyUTNIKBAXDVGYGW-UHFFFAOYSA-N
MW490.65 g/mol
LogP8.91
Rot. Bonds

About 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

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 (PubChem CID 58568656) has the molecular formula C36H30N2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,29-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
PubChem CID58568656
Molecular FormulaC36H30N2
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name12,29-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
SMILESCN1Cc2cccc(c2)-c2c(ccc3ccccc23)N(C)Cc2cccc(c2)-c2c1ccc1ccccc21
InChIInChI=1S/C36H30N2/c1-37-23-25-9-7-14-30(21-25)36-32-16-6-4-12-28(32)18-20-34(36)38(2)24-26-10-8-13-29(22-26)35-31-15-5-3-11-27(31)17-19-33(35)37/h3-22H,23-24H2,1-2H3
InChIKeyUTNIKBAXDVGYGW-UHFFFAOYSA-N
XLogP8.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
1-(1-phenylnaphthalen-2-yl)pyrrole-2,5-dione
CID 175194524
1-(3-methylphenyl)naphthalen-2-amine
CID 141043466
13-chloro-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113073
9,10-bis[3-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413167
3-methyl-2H-benzo[g][1,3]benzoselenazole
CID 23317919
(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione
CID 10717111
2-methyl-4-phenyl-1,3-dihydrobenzo[f]isoindole
CID 12552017
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2cccc(c2)-c2c(ccc3ccccc23)N(C)Cc2cccc(c2)-c2c1ccc1ccccc21.
What is the InChIKey of 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?
The InChIKey is UTNIKBAXDVGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2/c1-37-23-25-9-7-14-30(21-25)36-32-16-6-4-12-28(32)18-20-34(36)38(2)24-26-10-8-13-29(22-26)35-31-15-5-3-11-27(31)17-19-33(35)37/h3-22H,23-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 490.65 g/mol, XLogP of 8.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58568656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).