16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene

C34H20N2S — CID 129292287

IUPAC16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene
SMILESc1ccc2c(c1)c1c3c4ccccc4n4c5cccc(c5)c5ccc(cc5)c5cccc(c5)n2c1sc34
InChIInChI=1S/C34H20N2S/c1-3-13-29-27(11-1)31-32-28-12-2-4-14-30(28)36-26-10-6-8-24(20-26)22-17-15-21(16-18-22)23-7-5-9-25(19-23)35(29)33(31)37-34(32)36/h1-20H
InChIKeyNHSSNQURSKJHHZ-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.73
Rot. Bonds

About 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene

16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene (PubChem CID 129292287) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene.

Molecular Properties

Compound Name16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene
PubChem CID129292287
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene
SMILESc1ccc2c(c1)c1c3c4ccccc4n4c5cccc(c5)c5ccc(cc5)c5cccc(c5)n2c1sc34
InChIInChI=1S/C34H20N2S/c1-3-13-29-27(11-1)31-32-28-12-2-4-14-30(28)36-26-10-6-8-24(20-26)22-17-15-21(16-18-22)23-7-5-9-25(19-23)35(29)33(31)37-34(32)36/h1-20H
InChIKeyNHSSNQURSKJHHZ-UHFFFAOYSA-N
XLogP9.73
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene with MolForge

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Related Compounds

36-methyl-7,24,36-triazanonacyclo[28.2.2.12,6.114,17.125,29.07,15.08,13.016,24.018,23]heptatriaconta-1(32),2(37),3,5,8,10,12,14,16,18,20,22,25,27,29(35),30,33-heptadecaene
CID 129304176
42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene
CID 129292283
12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
CID 177115297
9,18-dinaphthalen-2-yl-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 170244542
26-naphthalen-2-yl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 170658672
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
4-(10-naphthalen-2-ylanthracen-9-yl)-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 134252656
4-(9-naphthalen-2-ylcarbazol-4-yl)-9-phenylcarbazole
CID 134507252
anthracene;naphthalene;phenanthrene
CID 158591187
31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene
CID 122581029
4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
CID 176682161
21-naphthalen-2-yl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 164757239

Frequently Asked Questions

What is the IUPAC name of 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene?
The IUPAC name of 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene (CID 129292287) is 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene.
What is the SMILES notation for 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene?
The canonical SMILES for 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene is c1ccc2c(c1)c1c3c4ccccc4n4c5cccc(c5)c5ccc(cc5)c5cccc(c5)n2c1sc34.
What is the InChIKey of 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene?
The InChIKey is NHSSNQURSKJHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-3-13-29-27(11-1)31-32-28-12-2-4-14-30(28)36-26-10-6-8-24(20-26)22-17-15-21(16-18-22)23-7-5-9-25(19-23)35(29)33(31)37-34(32)36/h1-20H.
What are the key properties of 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene?
16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene has a molecular weight of 488.62 g/mol, XLogP of 9.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene is sourced from PubChem (CID 129292287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).