20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine

C30H19N3S — CID 144984730

IUPAC20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine
SMILESNc1c(N)n2c3ccc4sc5ccccc5c4c3c3cc(-c4ccc5ccccc5c4)cc1c32
InChIInChI=1S/C30H19N3S/c31-28-22-15-19(18-10-9-16-5-1-2-6-17(16)13-18)14-21-26-23(33(29(21)22)30(28)32)11-12-25-27(26)20-7-3-4-8-24(20)34-25/h1-15H,31-32H2
InChIKeyWMPGQKOZAIECJY-UHFFFAOYSA-N
MW453.57 g/mol
LogP8.04
Rot. Bonds1

About 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine

20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine (PubChem CID 144984730) has the molecular formula C30H19N3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine.

Molecular Properties

Compound Name20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine
PubChem CID144984730
Molecular FormulaC30H19N3S
Molecular Weight453.57 g/mol
Exact Mass453.13
IUPAC Name20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine
SMILESNc1c(N)n2c3ccc4sc5ccccc5c4c3c3cc(-c4ccc5ccccc5c4)cc1c32
InChIInChI=1S/C30H19N3S/c31-28-22-15-19(18-10-9-16-5-1-2-6-17(16)13-18)14-21-26-23(33(29(21)22)30(28)32)11-12-25-27(26)20-7-3-4-8-24(20)34-25/h1-15H,31-32H2
InChIKeyWMPGQKOZAIECJY-UHFFFAOYSA-N
XLogP8.04
TPSA56.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine with MolForge

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Related Compounds

21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139575103
14-(3-naphthalen-2-ylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166844629
21,43-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289656
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
14-(3,5-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(3-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157179687

Frequently Asked Questions

What is the IUPAC name of 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine?
The IUPAC name of 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine (CID 144984730) is 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine.
What is the SMILES notation for 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine?
The canonical SMILES for 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine is Nc1c(N)n2c3ccc4sc5ccccc5c4c3c3cc(-c4ccc5ccccc5c4)cc1c32.
What is the InChIKey of 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine?
The InChIKey is WMPGQKOZAIECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3S/c31-28-22-15-19(18-10-9-16-5-1-2-6-17(16)13-18)14-21-26-23(33(29(21)22)30(28)32)11-12-25-27(26)20-7-3-4-8-24(20)34-25/h1-15H,31-32H2.
What are the key properties of 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine?
20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine has a molecular weight of 453.57 g/mol, XLogP of 8.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine is sourced from PubChem (CID 144984730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).