4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene

C30H24N2 — CID 177442338

IUPAC4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene
SMILESCCn1c2ccccc2c2ccc3ccc4ccc5c6ccccc6n(CC)c5c4c3c21
InChIInChI=1S/C30H24N2/c1-3-31-25-11-7-5-9-21(25)23-17-15-19-13-14-20-16-18-24-22-10-6-8-12-26(22)32(4-2)30(24)28(20)27(19)29(23)31/h5-18H,3-4H2,1-2H3
InChIKeyKTKHOBNPIAFRNZ-UHFFFAOYSA-N
MW412.54 g/mol
LogP8.25
Rot. Bonds2

About 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene

4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene (PubChem CID 177442338) has the molecular formula C30H24N2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene
PubChem CID177442338
Molecular FormulaC30H24N2
Molecular Weight412.54 g/mol
Exact Mass412.19
IUPAC Name4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene
SMILESCCn1c2ccccc2c2ccc3ccc4ccc5c6ccccc6n(CC)c5c4c3c21
InChIInChI=1S/C30H24N2/c1-3-31-25-11-7-5-9-21(25)23-17-15-19-13-14-20-16-18-24-22-10-6-8-12-26(22)32(4-2)30(24)28(20)27(19)29(23)31/h5-18H,3-4H2,1-2H3
InChIKeyKTKHOBNPIAFRNZ-UHFFFAOYSA-N
XLogP8.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene with MolForge

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Related Compounds

9,18-diethyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 159952707
21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 20520657
12-ethyl-11-methylindolo[2,3-a]carbazole
CID 90350910
1-bromo-9-ethylcarbazole
CID 19736997
15-ethyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242724
9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667433
12-ethyl-5-[(9-methylcarbazol-4-yl)methyl]indolo[3,2-c]carbazole
CID 134168521
4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
CID 89341674
9-ethyl-2-methylcarbazole
CID 19788789
9-ethyl-1-pyrimidin-2-ylcarbazole
CID 91102631
5-ethylbenzo[b]carbazole-6-carbaldehyde
CID 14770234
ethane;9-ethylcarbazole;9-methylcarbazole;propane
CID 158486364

Frequently Asked Questions

What is the IUPAC name of 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene?
The IUPAC name of 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene (CID 177442338) is 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene.
What is the SMILES notation for 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene?
The canonical SMILES for 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene is CCn1c2ccccc2c2ccc3ccc4ccc5c6ccccc6n(CC)c5c4c3c21.
What is the InChIKey of 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene?
The InChIKey is KTKHOBNPIAFRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2/c1-3-31-25-11-7-5-9-21(25)23-17-15-19-13-14-20-16-18-24-22-10-6-8-12-26(22)32(4-2)30(24)28(20)27(19)29(23)31/h5-18H,3-4H2,1-2H3.
What are the key properties of 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene?
4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene has a molecular weight of 412.54 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 177442338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).