9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene

C28H22ClN — CID 166440630

IUPAC9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene
SMILESCCCCn1c2c(c3ccccc31)-c1cccc3cccc(c13)-c1cc(Cl)ccc1-2
InChIInChI=1S/C28H22ClN/c1-2-3-16-30-25-13-5-4-10-22(25)27-23-12-7-9-18-8-6-11-20(26(18)23)24-17-19(29)14-15-21(24)28(27)30/h4-15,17H,2-3,16H2,1H3
InChIKeyVHEMSUGMWIALLK-UHFFFAOYSA-N
MW407.94 g/mol
LogP8.56
Rot. Bonds3

About 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene

9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene (PubChem CID 166440630) has the molecular formula C28H22ClN and a molecular weight of 407.94 g/mol. Its IUPAC name is 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene
PubChem CID166440630
Molecular FormulaC28H22ClN
Molecular Weight407.94 g/mol
Exact Mass407.14
IUPAC Name9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene
SMILESCCCCn1c2c(c3ccccc31)-c1cccc3cccc(c13)-c1cc(Cl)ccc1-2
InChIInChI=1S/C28H22ClN/c1-2-3-16-30-25-13-5-4-10-22(25)27-23-12-7-9-18-8-6-11-20(26(18)23)24-17-19(29)14-15-21(24)28(27)30/h4-15,17H,2-3,16H2,1H3
InChIKeyVHEMSUGMWIALLK-UHFFFAOYSA-N
XLogP8.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene?
The IUPAC name of 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene (CID 166440630) is 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene.
What is the SMILES notation for 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene?
The canonical SMILES for 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene is CCCCn1c2c(c3ccccc31)-c1cccc3cccc(c13)-c1cc(Cl)ccc1-2.
What is the InChIKey of 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene?
The InChIKey is VHEMSUGMWIALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN/c1-2-3-16-30-25-13-5-4-10-22(25)27-23-12-7-9-18-8-6-11-20(26(18)23)24-17-19(29)14-15-21(24)28(27)30/h4-15,17H,2-3,16H2,1H3.
What are the key properties of 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene?
9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene has a molecular weight of 407.94 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-14-chloro-9-azahexacyclo[15.7.1.02,10.03,8.011,16.021,25]pentacosa-1(24),2(10),3,5,7,11(16),12,14,17,19,21(25),22-dodecaene is sourced from PubChem (CID 166440630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).