21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene

C118H69N11O2S — CID 157076316

IUPAC21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene
SMILESc1ccc2c(c1)-c1cc(-c3ncc4c(n3)oc3ccccc34)ccc1-c1occc1-c1cccnc1-2.c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cncnc43)ccc1-c1sccc1-c1cccnc1-2.c1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3cc4c(c3)-c3cccnc3-c3ncccc3-c3ccccc3-4)cc1-2
InChIInChI=1S/C56H34N4.C31H18N4S.C31H17N3O2/c1-4-16-40-37(13-1)38-14-2-5-17-41(38)50-32-36(60-53-23-9-7-19-45(53)46-20-8-10-24-54(46)60)26-28-44(50)43-27-25-35(31-49(40)43)59-33-51-42-18-6-3-15-39(42)47-21-11-29-57-55(47)56-48(52(51)34-59)22-12-30-58-56;1-2-8-22-20(6-1)26-16-19(35-28-10-4-3-7-21(28)27-17-32-18-34-31(27)35)11-12-24(26)30-25(13-15-36-30)23-9-5-14-33-29(22)23;1-2-8-21-19(6-1)25-16-18(30-33-17-26-20-7-3-4-10-27(20)36-31(26)34-30)11-12-23(25)29-24(13-15-35-29)22-9-5-14-32-28(21)22/h1-34H;1-18H;1-17H/b38-37-,44-43-,49-40-,50-41-;25-23-,26-20-,29-22+,30-24+;24-22-,25-19-,28-21+,29-23+
InChIKeyACZYFEBHTPCGEM-CMEBJDCKSA-N
MW1704.99 g/mol
LogP30.35
Rot. Bonds4

About 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene

21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene (PubChem CID 157076316) has the molecular formula C118H69N11O2S and a molecular weight of 1704.99 g/mol. Its IUPAC name is 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene.

Molecular Properties

Compound Name21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene
PubChem CID157076316
Molecular FormulaC118H69N11O2S
Molecular Weight1704.99 g/mol
Exact Mass1703.54
IUPAC Name21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene
SMILESc1ccc2c(c1)-c1cc(-c3ncc4c(n3)oc3ccccc34)ccc1-c1occc1-c1cccnc1-2.c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cncnc43)ccc1-c1sccc1-c1cccnc1-2.c1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3cc4c(c3)-c3cccnc3-c3ncccc3-c3ccccc3-4)cc1-2
InChIInChI=1S/C56H34N4.C31H18N4S.C31H17N3O2/c1-4-16-40-37(13-1)38-14-2-5-17-41(38)50-32-36(60-53-23-9-7-19-45(53)46-20-8-10-24-54(46)60)26-28-44(50)43-27-25-35(31-49(40)43)59-33-51-42-18-6-3-15-39(42)47-21-11-29-57-55(47)56-48(52(51)34-59)22-12-30-58-56;1-2-8-22-20(6-1)26-16-19(35-28-10-4-3-7-21(28)27-17-32-18-34-31(27)35)11-12-24(26)30-25(13-15-36-30)23-9-5-14-33-29(22)23;1-2-8-21-19(6-1)25-16-18(30-33-17-26-20-7-3-4-10-27(20)36-31(26)34-30)11-12-23(25)29-24(13-15-35-29)22-9-5-14-32-28(21)22/h1-34H;1-18H;1-17H/b38-37-,44-43-,49-40-,50-41-;25-23-,26-20-,29-22+,30-24+;24-22-,25-19-,28-21+,29-23+
InChIKeyACZYFEBHTPCGEM-CMEBJDCKSA-N
XLogP30.35
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.99
LogP ≤ 530.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene?
The IUPAC name of 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene (CID 157076316) is 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene.
What is the SMILES notation for 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene?
The canonical SMILES for 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene is c1ccc2c(c1)-c1cc(-c3ncc4c(n3)oc3ccccc34)ccc1-c1occc1-c1cccnc1-2.c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cncnc43)ccc1-c1sccc1-c1cccnc1-2.c1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3cc4c(c3)-c3cccnc3-c3ncccc3-c3ccccc3-4)cc1-2.
What is the InChIKey of 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene?
The InChIKey is ACZYFEBHTPCGEM-CMEBJDCKSA-N. The full InChI is InChI=1S/C56H34N4.C31H18N4S.C31H17N3O2/c1-4-16-40-37(13-1)38-14-2-5-17-41(38)50-32-36(60-53-23-9-7-19-45(53)46-20-8-10-24-54(46)60)26-28-44(50)43-27-25-35(31-49(40)43)59-33-51-42-18-6-3-15-39(42)47-21-11-29-57-55(47)56-48(52(51)34-59)22-12-30-58-56;1-2-8-22-20(6-1)26-16-19(35-28-10-4-3-7-21(28)27-17-32-18-34-31(27)35)11-12-24(26)30-25(13-15-36-30)23-9-5-14-33-29(22)23;1-2-8-21-19(6-1)25-16-18(30-33-17-26-20-7-3-4-10-27(20)36-31(26)34-30)11-12-23(25)29-24(13-15-35-29)22-9-5-14-32-28(21)22/h1-34H;1-18H;1-17H/b38-37-,44-43-,49-40-,50-41-;25-23-,26-20-,29-22+,30-24+;24-22-,25-19-,28-21+,29-23+.
What are the key properties of 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene?
21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene has a molecular weight of 1704.99 g/mol, XLogP of 30.35, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 21-([1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene;4-(7-carbazol-9-yltetraphenylen-2-yl)-4,11,14-triazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7(12),8,10,13(18),14,16,19,21-undecaene;21-pyrimido[4,5-b]indol-9-yl-3-thia-11-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene is sourced from PubChem (CID 157076316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).