6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene

C29H27N — CID 134249860

IUPAC6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
SMILESCC1CC2CC(C)c3cnc4c(cc5ccc6cccc7ccc4c5c67)c3C(C1)C2
InChIInChI=1S/C29H27N/c1-16-10-18-12-17(2)25-15-30-29-23-9-8-20-5-3-4-19-6-7-21(28(23)26(19)20)14-24(29)27(25)22(11-16)13-18/h3-9,14-18,22H,10-13H2,1-2H3
InChIKeySMBACRTXFCNJLF-UHFFFAOYSA-N
MW389.54 g/mol
LogP8.16
Rot. Bonds

About 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene

6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene (PubChem CID 134249860) has the molecular formula C29H27N and a molecular weight of 389.54 g/mol. Its IUPAC name is 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene.

Molecular Properties

Compound Name6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
PubChem CID134249860
Molecular FormulaC29H27N
Molecular Weight389.54 g/mol
Exact Mass389.21
IUPAC Name6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
SMILESCC1CC2CC(C)c3cnc4c(cc5ccc6cccc7ccc4c5c67)c3C(C1)C2
InChIInChI=1S/C29H27N/c1-16-10-18-12-17(2)25-15-30-29-23-9-8-20-5-3-4-19-6-7-21(28(23)26(19)20)14-24(29)27(25)22(11-16)13-18/h3-9,14-18,22H,10-13H2,1-2H3
InChIKeySMBACRTXFCNJLF-UHFFFAOYSA-N
XLogP8.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene with MolForge

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Related Compounds

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CID 134249762
1-cyclopentylpyrene
CID 101173318
16-azatetradecacyclo[32.6.2.12,30.16,10.18,12.120,24.122,26.03,15.05,13.017,29.019,27.031,41.038,42.016,43]heptatetraconta-1,3,5(13),14,17,19(27),28,30(43),31(41),32,34(42),35,37,39-tetradecaene
CID 163976236
4-cyclopropylpyrene
CID 151298183
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
CID 27931
trimethyl(pyren-1-yloxy)silane
CID 14009442
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
CID 171419061
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
1,2-dimethylpyrene;ethane
CID 143986089
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene?
The IUPAC name of 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene (CID 134249860) is 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene.
What is the SMILES notation for 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene?
The canonical SMILES for 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene is CC1CC2CC(C)c3cnc4c(cc5ccc6cccc7ccc4c5c67)c3C(C1)C2.
What is the InChIKey of 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene?
The InChIKey is SMBACRTXFCNJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N/c1-16-10-18-12-17(2)25-15-30-29-23-9-8-20-5-3-4-19-6-7-21(28(23)26(19)20)14-24(29)27(25)22(11-16)13-18/h3-9,14-18,22H,10-13H2,1-2H3.
What are the key properties of 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene?
6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene has a molecular weight of 389.54 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene is sourced from PubChem (CID 134249860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).