1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine

C36H26N2O — CID 145258775

IUPAC1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)Oc2ccccc2-c2ccccc2-4)cc1
InChIInChI=1S/C36H26N2O/c1-22(37)23-18-20-24(21-19-23)38-31-16-8-6-15-30(31)33-34-27-12-3-2-10-25(27)26-11-7-9-17-32(26)39-36(34)29-14-5-4-13-28(29)35(33)38/h2-22H,37H2,1H3
InChIKeyCQZZSSDRCTVLDO-UHFFFAOYSA-N
MW502.62 g/mol
LogP9.40
Rot. Bonds2

About 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine

1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine (PubChem CID 145258775) has the molecular formula C36H26N2O and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine
PubChem CID145258775
Molecular FormulaC36H26N2O
Molecular Weight502.62 g/mol
Exact Mass502.20
IUPAC Name1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)Oc2ccccc2-c2ccccc2-4)cc1
InChIInChI=1S/C36H26N2O/c1-22(37)23-18-20-24(21-19-23)38-31-16-8-6-15-30(31)33-34-27-12-3-2-10-25(27)26-11-7-9-17-32(26)39-36(34)29-14-5-4-13-28(29)35(33)38/h2-22H,37H2,1H3
InChIKeyCQZZSSDRCTVLDO-UHFFFAOYSA-N
XLogP9.40
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine with MolForge

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Related Compounds

17-[4-(3,5-diphenylphenyl)phenyl]-14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaene
CID 126589976
12-phenyl-5-(4-propan-2-ylphenyl)indolo[3,2-c]carbazole
CID 129035098
9-phenyl-4-(13-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-6-yl)carbazole
CID 118700580
6,12-dimethyl-5-(4-phenylphenyl)-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 134509787
9-methyl-18-[4-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501137
9-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29-pentadecaen-22-yl)carbazole;9-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2,4,6,8(13),9,11,14,16,18,20,22,24,27,29-pentadecaen-10-yl)carbazole;9-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)carbazole;9-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-5-yl)carbazole
CID 165082856
28-carbazol-9-yl-14-oxa-1-azaheptacyclo[19.10.1.02,7.08,13.015,20.025,32.026,31]dotriaconta-2,4,6,8,10,12,15,17,19,21,23,25(32),26(31),27,29-pentadecaene
CID 177285260
23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465779
6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-phenylbenzo[a]carbazole
CID 177126978
9-(4-carbazol-9-ylphenyl)-18-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene
CID 166702562
11-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]indeno[2,1-a]carbazol-12-one
CID 118331869
N,N-bis(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-9-phenylcarbazol-3-amine
CID 134271622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine (CID 145258775) is 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine is CC(N)c1ccc(-n2c3ccccc3c3c4c(c5ccccc5c32)Oc2ccccc2-c2ccccc2-4)cc1.
What is the InChIKey of 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine?
The InChIKey is CQZZSSDRCTVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O/c1-22(37)23-18-20-24(21-19-23)38-31-16-8-6-15-30(31)33-34-27-12-3-2-10-25(27)26-11-7-9-17-32(26)39-36(34)29-14-5-4-13-28(29)35(33)38/h2-22H,37H2,1H3.
What are the key properties of 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine?
1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine has a molecular weight of 502.62 g/mol, XLogP of 9.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(18-oxa-9-azaheptacyclo[15.13.0.02,10.03,8.011,16.019,24.025,30]triaconta-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27,29-tetradecaen-9-yl)phenyl]ethanamine is sourced from PubChem (CID 145258775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).