13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene

C34H19BS — CID 163649112

IUPAC13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene
SMILESc1cc2c3c(c1)-c1cc4c5ccccc5ccc4c4cccc(c14)B3c1ccc3ccccc3c1S2
InChIInChI=1S/C34H19BS/c1-3-9-22-20(7-1)15-17-24-25-11-5-13-29-32(25)28(19-27(22)24)26-12-6-14-31-33(26)35(29)30-18-16-21-8-2-4-10-23(21)34(30)36-31/h1-19H
InChIKeyIKSQHUZTGOLZTD-UHFFFAOYSA-N
MW470.41 g/mol
LogP7.26
Rot. Bonds

About 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene

13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene (PubChem CID 163649112) has the molecular formula C34H19BS and a molecular weight of 470.41 g/mol. Its IUPAC name is 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene.

Molecular Properties

Compound Name13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene
PubChem CID163649112
Molecular FormulaC34H19BS
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene
SMILESc1cc2c3c(c1)-c1cc4c5ccccc5ccc4c4cccc(c14)B3c1ccc3ccccc3c1S2
InChIInChI=1S/C34H19BS/c1-3-9-22-20(7-1)15-17-24-25-11-5-13-29-32(25)28(19-27(22)24)26-12-6-14-31-33(26)35(29)30-18-16-21-8-2-4-10-23(21)34(30)36-31/h1-19H
InChIKeyIKSQHUZTGOLZTD-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene with MolForge

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Related Compounds

6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
CID 164930519
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
23-methyl-21-thiaoctacyclo[15.13.1.02,15.05,14.06,11.018,26.020,24.027,31]hentriaconta-1,3,5(14),6,8,10,12,15,17(31),18(26),19,22,24,27,29-pentadecaene
CID 139338752
5-methyl-7-thiaheptacyclo[13.11.1.02,10.04,8.011,27.016,25.019,24]heptacosa-1(27),2(10),3,5,8,11,13,15,17,19,21,23,25-tridecaene
CID 139338731
pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene
CID 163254601
1-picen-2-ylpicene
CID 173311295
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
6-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454235
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
CID 170525354
CID 170525354
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620

Frequently Asked Questions

What is the IUPAC name of 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene?
The IUPAC name of 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene (CID 163649112) is 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene.
What is the SMILES notation for 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene?
The canonical SMILES for 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene is c1cc2c3c(c1)-c1cc4c5ccccc5ccc4c4cccc(c14)B3c1ccc3ccccc3c1S2.
What is the InChIKey of 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene?
The InChIKey is IKSQHUZTGOLZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19BS/c1-3-9-22-20(7-1)15-17-24-25-11-5-13-29-32(25)28(19-27(22)24)26-12-6-14-31-33(26)35(29)30-18-16-21-8-2-4-10-23(21)34(30)36-31/h1-19H.
What are the key properties of 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene?
13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene has a molecular weight of 470.41 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene is sourced from PubChem (CID 163649112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).