4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine

C56H29N5OS — CID 167271730

IUPAC4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-n3c4ccccc4c4ccc(-c5nc(-n6c7ccc8sc9ccc%10c%11ccccc%11n%11c%12cccc6c%12c7c8c9c%10%11)nc6c5oc5ccccc56)cc43)ccc2c1
InChIInChI=1S/C56H29N5OS/c1-2-11-31-28-33(22-20-30(31)10-1)59-39-15-6-3-12-34(39)36-23-21-32(29-44(36)59)52-55-53(38-14-5-8-19-45(38)62-55)58-56(57-52)61-42-18-9-17-41-48(42)49-43(61)25-27-46-50(49)51-47(63-46)26-24-37-35-13-4-7-16-40(35)60(41)54(37)51/h1-29H
InChIKeyTYKSUVOBAXWXFM-UHFFFAOYSA-N
MW819.95 g/mol
LogP15.19
Rot. Bonds3

About 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167271730) has the molecular formula C56H29N5OS and a molecular weight of 819.95 g/mol. Its IUPAC name is 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID167271730
Molecular FormulaC56H29N5OS
Molecular Weight819.95 g/mol
Exact Mass819.21
IUPAC Name4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-n3c4ccccc4c4ccc(-c5nc(-n6c7ccc8sc9ccc%10c%11ccccc%11n%11c%12cccc6c%12c7c8c9c%10%11)nc6c5oc5ccccc56)cc43)ccc2c1
InChIInChI=1S/C56H29N5OS/c1-2-11-31-28-33(22-20-30(31)10-1)59-39-15-6-3-12-34(39)36-23-21-32(29-44(36)59)52-55-53(38-14-5-8-19-45(38)62-55)58-56(57-52)61-42-18-9-17-41-48(42)49-43(61)25-27-46-50(49)51-47(63-46)26-24-37-35-13-4-7-16-40(35)60(41)54(37)51/h1-29H
InChIKeyTYKSUVOBAXWXFM-UHFFFAOYSA-N
XLogP15.19
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.95
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 167271742
2-(4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaen-15-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162770220
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163664957
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472960
4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163858727
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258450
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549
4-naphthalen-2-yl-2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258771
2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157280122
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271840
4-dibenzofuran-2-yl-2-(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-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224839
15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 163800659

Frequently Asked Questions

What is the IUPAC name of 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 167271730) is 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-n3c4ccccc4c4ccc(-c5nc(-n6c7ccc8sc9ccc%10c%11ccccc%11n%11c%12cccc6c%12c7c8c9c%10%11)nc6c5oc5ccccc56)cc43)ccc2c1.
What is the InChIKey of 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is TYKSUVOBAXWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29N5OS/c1-2-11-31-28-33(22-20-30(31)10-1)59-39-15-6-3-12-34(39)36-23-21-32(29-44(36)59)52-55-53(38-14-5-8-19-45(38)62-55)58-56(57-52)61-42-18-9-17-41-48(42)49-43(61)25-27-46-50(49)51-47(63-46)26-24-37-35-13-4-7-16-40(35)60(41)54(37)51/h1-29H.
What are the key properties of 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 819.95 g/mol, XLogP of 15.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167271730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).