3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene

C30H22N2 — CID 163712182

IUPAC3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4cccc5c6c(n(c7cccc1c7c32)c54)C(C)(C)c1ccccc1-6
InChIInChI=1S/C30H22N2/c1-30(2)21-13-5-4-9-19(21)25-20-12-6-11-18-17-10-7-14-22-26(17)27-23(31(22)3)15-8-16-24(27)32(28(18)20)29(25)30/h4-16H,1-3H3
InChIKeyKKFFGXWGMFLZOZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.63
Rot. Bonds

About 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene

3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene (PubChem CID 163712182) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene
PubChem CID163712182
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4cccc5c6c(n(c7cccc1c7c32)c54)C(C)(C)c1ccccc1-6
InChIInChI=1S/C30H22N2/c1-30(2)21-13-5-4-9-19(21)25-20-12-6-11-18-17-10-7-14-22-26(17)27-23(31(22)3)15-8-16-24(27)32(28(18)20)29(25)30/h4-16H,1-3H3
InChIKeyKKFFGXWGMFLZOZ-UHFFFAOYSA-N
XLogP7.63
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene with MolForge

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Related Compounds

11,11,33-trimethyl-21,33-diazanonacyclo[19.10.1.113,16.02,14.04,12.05,10.015,20.022,27.028,32]tritriaconta-1(31),2,4(12),5,7,9,13,15,17,19,22,24,26,28(32),29-pentadecaene
CID 157173756
29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene
CID 163436695
14,14,36,36-tetramethyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 138745246
20,20-dimethyl-16-phenyl-1,17-diazahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167226042
12,12,28,28-tetramethyl-1-azanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376227
28,28-dimethyl-12-phenyl-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376237
15,26,26-trimethyl-4-phenyl-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145449729
6-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-10-(9,9-dimethylfluoren-1-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 155334874
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
26-[3-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 129199806
25,25,32-trimethyl-9-phenyl-9,17,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282576
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984

Frequently Asked Questions

What is the IUPAC name of 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The IUPAC name of 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene (CID 163712182) is 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene.
What is the SMILES notation for 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The canonical SMILES for 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene is Cn1c2cccc3c4cccc5c6c(n(c7cccc1c7c32)c54)C(C)(C)c1ccccc1-6.
What is the InChIKey of 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The InChIKey is KKFFGXWGMFLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2/c1-30(2)21-13-5-4-9-19(21)25-20-12-6-11-18-17-10-7-14-22-26(17)27-23(31(22)3)15-8-16-24(27)32(28(18)20)29(25)30/h4-16H,1-3H3.
What are the key properties of 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene has a molecular weight of 410.52 g/mol, XLogP of 7.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene is sourced from PubChem (CID 163712182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).