12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C68H46N4O — CID 167043642

About 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 167043642) has the molecular formula C68H46N4O and a molecular weight of 935.14 g/mol. Its IUPAC name is 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 167043642
• Molecular Formula: C68H46N4O
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.37
• IUPAC Name: 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: CCC1C(c2cccc3c2c2ccccc2n3-c2ccccc2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1ccc2c(oc3ccccc32)c1-n1c2cc3ccccc3cc2c2ccc3ccccc3c21
• InChI: InChI=1S/C68H46N4O/c1-2-49-63(55-28-17-30-59-62(55)54-27-13-15-29-58(54)71(59)48-23-7-4-8-24-48)69-68(45-34-32-43(33-35-45)42-18-5-3-6-19-42)70-64(49)56-39-38-53-51-26-14-16-31-61(51)73-67(53)66(56)72-60-41-47-22-10-9-21-46(47)40-57(60)52-37-36-44-20-11-12-25-50(44)65(52)72/h3-41,49,64H,2H2,1H3
• InChIKey: NCJFULIEMARPNP-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 47.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 167043642) is 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is CCC1C(c2cccc3c2c2ccccc2n3-c2ccccc2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1ccc2c(oc3ccccc32)c1-n1c2cc3ccccc3cc2c2ccc3ccccc3c21.

What is the InChIKey of 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is NCJFULIEMARPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4O/c1-2-49-63(55-28-17-30-59-62(55)54-27-13-15-29-58(54)71(59)48-23-7-4-8-24-48)69-68(45-34-32-43(33-35-45)42-18-5-3-6-19-42)70-64(49)56-39-38-53-51-26-14-16-31-61(51)73-67(53)66(56)72-60-41-47-22-10-9-21-46(47)40-57(60)52-37-36-44-20-11-12-25-50(44)65(52)72/h3-41,49,64H,2H2,1H3.

What are the key properties of 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 935.14 g/mol, XLogP of 17.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 167043642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).