3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene

C37H26 — CID 171043844

IUPAC3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
SMILESCc1ccc2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C37H26/c1-25-17-18-35-24-37(25)36-16-6-15-34(23-36)32-13-4-11-30(21-32)28-9-2-7-26(19-28)27-8-3-10-29(20-27)31-12-5-14-33(35)22-31/h2-24H,1H3
InChIKeyDKHYWHWQXXUZJF-UHFFFAOYSA-N
MW470.62 g/mol
LogP10.60
Rot. Bonds

About 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene

3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene (PubChem CID 171043844) has the molecular formula C37H26 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene.

Molecular Properties

Compound Name3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
PubChem CID171043844
Molecular FormulaC37H26
Molecular Weight470.62 g/mol
Exact Mass470.20
IUPAC Name3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
SMILESCc1ccc2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C37H26/c1-25-17-18-35-24-37(25)36-16-6-15-34(23-36)32-13-4-11-30(21-32)28-9-2-7-26(19-28)27-8-3-10-29(20-27)31-12-5-14-33(35)22-31/h2-24H,1H3
InChIKeyDKHYWHWQXXUZJF-UHFFFAOYSA-N
XLogP10.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene?
The IUPAC name of 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene (CID 171043844) is 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene.
What is the SMILES notation for 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene?
The canonical SMILES for 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene is Cc1ccc2cc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1.
What is the InChIKey of 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene?
The InChIKey is DKHYWHWQXXUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26/c1-25-17-18-35-24-37(25)36-16-6-15-34(23-36)32-13-4-11-30(21-32)28-9-2-7-26(19-28)27-8-3-10-29(20-27)31-12-5-14-33(35)22-31/h2-24H,1H3.
What are the key properties of 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene?
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene has a molecular weight of 470.62 g/mol, XLogP of 10.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene is sourced from PubChem (CID 171043844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).