20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene

C60H46B2N4O2S — CID 156621692

IUPAC20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
SMILESc1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2
InChIInChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2
InChIKeyIITDHGUBLKMYFK-UHFFFAOYSA-N
MW908.75 g/mol
LogP10.26
Rot. Bonds2

About 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene

20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene (PubChem CID 156621692) has the molecular formula C60H46B2N4O2S and a molecular weight of 908.75 g/mol. Its IUPAC name is 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene.

Molecular Properties

Compound Name20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
PubChem CID156621692
Molecular FormulaC60H46B2N4O2S
Molecular Weight908.75 g/mol
Exact Mass908.35
IUPAC Name20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
SMILESc1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2
InChIInChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2
InChIKeyIITDHGUBLKMYFK-UHFFFAOYSA-N
XLogP10.26
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.75
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The IUPAC name of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene (CID 156621692) is 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene.
What is the SMILES notation for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The canonical SMILES for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene is c1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2.
What is the InChIKey of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The InChIKey is IITDHGUBLKMYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2.
What are the key properties of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene has a molecular weight of 908.75 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene is sourced from PubChem (CID 156621692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).