6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene

C24H13ClN2 — CID 166692123

IUPAC6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
SMILESClc1ccc2c(c1)c1cccc3c1n2c1cccc2c4ccccc4n3c21
InChIInChI=1S/C24H13ClN2/c25-14-11-12-20-18(13-14)17-7-4-10-22-24(17)27(20)21-9-3-6-16-15-5-1-2-8-19(15)26(22)23(16)21/h1-13H
InChIKeyVAQHWPWPXPOFLZ-UHFFFAOYSA-N
MW364.84 g/mol
LogP6.90
Rot. Bonds

About 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene

6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene (PubChem CID 166692123) has the molecular formula C24H13ClN2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
PubChem CID166692123
Molecular FormulaC24H13ClN2
Molecular Weight364.84 g/mol
Exact Mass364.08
IUPAC Name6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
SMILESClc1ccc2c(c1)c1cccc3c1n2c1cccc2c4ccccc4n3c21
InChIInChI=1S/C24H13ClN2/c25-14-11-12-20-18(13-14)17-7-4-10-22-24(17)27(20)21-9-3-6-16-15-5-1-2-8-19(15)26(22)23(16)21/h1-13H
InChIKeyVAQHWPWPXPOFLZ-UHFFFAOYSA-N
XLogP6.90
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
9-chloro-27-thia-1,13-diazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.020,28.021,26.013,33]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(32),19(31),20(28),21,23,25,29-pentadecaene
CID 166694198
7-chloro-3-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.04,9.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),4(9),5,7,11,13,15,17,20,22,24(33),25,27,29-pentadecaene
CID 166694571
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
33-carbazol-9-yl-1,13,20-triazadecacyclo[18.16.2.12,6.07,12.014,19.021,26.027,38.030,37.031,36.013,39]nonatriaconta-2,4,6(39),7,9,11,14,16,18,21,23,25,27(38),28,30(37),31(36),32,34-octadecaene
CID 162480548
5-chloro-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2(7),3,5,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 154967711
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 170037845

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The IUPAC name of 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene (CID 166692123) is 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene is Clc1ccc2c(c1)c1cccc3c1n2c1cccc2c4ccccc4n3c21.
What is the InChIKey of 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
The InChIKey is VAQHWPWPXPOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN2/c25-14-11-12-20-18(13-14)17-7-4-10-22-24(17)27(20)21-9-3-6-16-15-5-1-2-8-19(15)26(22)23(16)21/h1-13H.
What are the key properties of 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene?
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 364.84 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 166692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).