26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine

C30H30N2 — CID 145017978

IUPAC26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine
SMILESCc1c2cccc1Cc1cccc(c1N)Cc1cccc(c1C)Cc1cccc(c1N)C2
InChIInChI=1S/C30H30N2/c1-19-21-7-3-8-22(19)16-26-12-6-14-28(30(26)32)18-24-10-4-9-23(20(24)2)17-27-13-5-11-25(15-21)29(27)31/h3-14H,15-18,31-32H2,1-2H3
InChIKeySDMHSHQLZIJKSL-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.14
Rot. Bonds

About 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine

26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine (PubChem CID 145017978) has the molecular formula C30H30N2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine.

Molecular Properties

Compound Name26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine
PubChem CID145017978
Molecular FormulaC30H30N2
Molecular Weight418.58 g/mol
Exact Mass418.24
IUPAC Name26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine
SMILESCc1c2cccc1Cc1cccc(c1N)Cc1cccc(c1C)Cc1cccc(c1N)C2
InChIInChI=1S/C30H30N2/c1-19-21-7-3-8-22(19)16-26-12-6-14-28(30(26)32)18-24-10-4-9-23(20(24)2)17-27-13-5-11-25(15-21)29(27)31/h3-14H,15-18,31-32H2,1-2H3
InChIKeySDMHSHQLZIJKSL-UHFFFAOYSA-N
XLogP6.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine with MolForge

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pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol
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Frequently Asked Questions

What is the IUPAC name of 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine?
The IUPAC name of 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine (CID 145017978) is 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine.
What is the SMILES notation for 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine?
The canonical SMILES for 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine is Cc1c2cccc1Cc1cccc(c1N)Cc1cccc(c1C)Cc1cccc(c1N)C2.
What is the InChIKey of 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine?
The InChIKey is SDMHSHQLZIJKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2/c1-19-21-7-3-8-22(19)16-26-12-6-14-28(30(26)32)18-24-10-4-9-23(20(24)2)17-27-13-5-11-25(15-21)29(27)31/h3-14H,15-18,31-32H2,1-2H3.
What are the key properties of 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine?
26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine has a molecular weight of 418.58 g/mol, XLogP of 6.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-dimethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diamine is sourced from PubChem (CID 145017978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).