3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene

C41H30N+ — CID 171043582

IUPAC3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene
SMILESCc1ccc2cc1c1cc(c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc2c3)c2ccccc2[n+]1C
InChIInChI=1S/C41H30N/c1-27-19-20-35-25-38(27)41-26-39(37-17-3-4-18-40(37)42(41)2)36-16-8-15-34(24-36)32-13-6-11-30(22-32)28-9-5-10-29(21-28)31-12-7-14-33(35)23-31/h3-26H,1-2H3/q+1
InChIKeyOZKRSAZEGULZFY-UHFFFAOYSA-N
MW536.70 g/mol
LogP10.58
Rot. Bonds

About 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene

3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene (PubChem CID 171043582) has the molecular formula C41H30N+ and a molecular weight of 536.70 g/mol. Its IUPAC name is 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene.

Molecular Properties

Compound Name3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene
PubChem CID171043582
Molecular FormulaC41H30N+
Molecular Weight536.70 g/mol
Exact Mass536.24
IUPAC Name3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene
SMILESCc1ccc2cc1c1cc(c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc2c3)c2ccccc2[n+]1C
InChIInChI=1S/C41H30N/c1-27-19-20-35-25-38(27)41-26-39(37-17-3-4-18-40(37)42(41)2)36-16-8-15-34(24-36)32-13-6-11-30(22-32)28-9-5-10-29(21-28)31-12-7-14-33(35)23-31/h3-26H,1-2H3/q+1
InChIKeyOZKRSAZEGULZFY-UHFFFAOYSA-N
XLogP10.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene?
The IUPAC name of 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene (CID 171043582) is 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene.
What is the SMILES notation for 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene?
The canonical SMILES for 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene is Cc1ccc2cc1c1cc(c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc2c3)c2ccccc2[n+]1C.
What is the InChIKey of 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene?
The InChIKey is OZKRSAZEGULZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N/c1-27-19-20-35-25-38(27)41-26-39(37-17-3-4-18-40(37)42(41)2)36-16-8-15-34(24-36)32-13-6-11-30(22-32)28-9-5-10-29(21-28)31-12-7-14-33(35)23-31/h3-26H,1-2H3/q+1.
What are the key properties of 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene?
3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene has a molecular weight of 536.70 g/mol, XLogP of 10.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,34-dimethyl-34-azoniaoctacyclo[25.7.1.12,6.17,11.112,16.117,21.122,26.028,33]tetraconta-1(34),2,4,6(40),7,9,11(39),12,14,16(38),17(37),18,20,22(36),23,25,27(35),28,30,32-icosaene is sourced from PubChem (CID 171043582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).