12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

C29H19N — CID 156523721

IUPAC12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3cccc4c3c2N2c3c-4cccc3-c3cccc4ccc1c2c34
InChIInChI=1S/C29H19N/c1-29(2)22-14-12-16-6-3-8-18-20-10-5-11-21-19-9-4-7-17-13-15-23(29)28(25(17)19)30(26(20)21)27(22)24(16)18/h3-15H,1-2H3
InChIKeyNZLXRNLRJANJKI-UHFFFAOYSA-N
MW381.48 g/mol
LogP8.06
Rot. Bonds

About 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (PubChem CID 156523721) has the molecular formula C29H19N and a molecular weight of 381.48 g/mol. Its IUPAC name is 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
PubChem CID156523721
Molecular FormulaC29H19N
Molecular Weight381.48 g/mol
Exact Mass381.15
IUPAC Name12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3cccc4c3c2N2c3c-4cccc3-c3cccc4ccc1c2c34
InChIInChI=1S/C29H19N/c1-29(2)22-14-12-16-6-3-8-18-20-10-5-11-21-19-9-4-7-17-13-15-23(29)28(25(17)19)30(26(20)21)27(22)24(16)18/h3-15H,1-2H3
InChIKeyNZLXRNLRJANJKI-UHFFFAOYSA-N
XLogP8.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene with MolForge

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Related Compounds

spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]
CID 156523701
10'-phenylspiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-acridine]
CID 156523710
2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione
CID 159879753
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045236
7,7-dimethyl-10-(5-pyren-1-ylnaphthalen-2-yl)benzo[a]phenalene
CID 171046268
8,8,14,14,22,22-hexamethyl-5,11-dinaphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70892958
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
5,11-bis[11-[11-[11-(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 90295974
8,8,14,14,22,22-hexamethyl-5-(4-naphthalen-1-ylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 91355361
5,8,8,14,14,22,22-heptamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 118518030
(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
CID 140780244

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The IUPAC name of 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (CID 156523721) is 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.
What is the SMILES notation for 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The canonical SMILES for 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is CC1(C)c2ccc3cccc4c3c2N2c3c-4cccc3-c3cccc4ccc1c2c34.
What is the InChIKey of 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The InChIKey is NZLXRNLRJANJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N/c1-29(2)22-14-12-16-6-3-8-18-20-10-5-11-21-19-9-4-7-17-13-15-23(29)28(25(17)19)30(26(20)21)27(22)24(16)18/h3-15H,1-2H3.
What are the key properties of 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene has a molecular weight of 381.48 g/mol, XLogP of 8.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is sourced from PubChem (CID 156523721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).