(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene

C28H20N4 — CID 87268809

IUPAC(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene
SMILESC1=CC2=C3C=C4N=C(C=c5ccc([nH]5)=CC5=NC(=CC(N3)[C@H]2C=C1)C=C5)c1ccccc14
InChIInChI=1S/C28H20N4/c1-3-7-23-21(5-1)25-14-19-11-9-17(29-19)13-18-10-12-20(30-18)15-26-22-6-2-4-8-24(22)28(32-26)16-27(23)31-25/h1-16,21,25,30-31H/t21-,25?/m0/s1
InChIKeyCSOKBEDGANKNLE-BWDMCYIDSA-N
MW412.50 g/mol
LogP3.30
Rot. Bonds

About (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene

(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene (PubChem CID 87268809) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene.

Molecular Properties

Compound Name(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene
PubChem CID87268809
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene
SMILESC1=CC2=C3C=C4N=C(C=c5ccc([nH]5)=CC5=NC(=CC(N3)[C@H]2C=C1)C=C5)c1ccccc14
InChIInChI=1S/C28H20N4/c1-3-7-23-21(5-1)25-14-19-11-9-17(29-19)13-18-10-12-20(30-18)15-26-22-6-2-4-8-24(22)28(32-26)16-27(23)31-25/h1-16,21,25,30-31H/t21-,25?/m0/s1
InChIKeyCSOKBEDGANKNLE-BWDMCYIDSA-N
XLogP3.30
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene?
The IUPAC name of (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene (CID 87268809) is (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene.
What is the SMILES notation for (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene?
The canonical SMILES for (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene is C1=CC2=C3C=C4N=C(C=c5ccc([nH]5)=CC5=NC(=CC(N3)[C@H]2C=C1)C=C5)c1ccccc14.
What is the InChIKey of (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene?
The InChIKey is CSOKBEDGANKNLE-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H20N4/c1-3-7-23-21(5-1)25-14-19-11-9-17(29-19)13-18-10-12-20(30-18)15-26-22-6-2-4-8-24(22)28(32-26)16-27(23)31-25/h1-16,21,25,30-31H/t21-,25?/m0/s1.
What are the key properties of (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene?
(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene has a molecular weight of 412.50 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene is sourced from PubChem (CID 87268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).