3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C59H38N4 — CID 164723872

IUPAC3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6c7ccc8c(-c9ccccc9)nc9ccccc9c8c7n(-c7ccccc7)c56)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C59H38N4/c1-5-16-39(17-6-1)40-28-32-42(33-29-40)53-38-54(62-59(61-53)45-20-9-3-10-21-45)43-34-30-41(31-35-43)47-25-15-26-48-49-36-37-51-55(58(49)63(57(47)48)46-22-11-4-12-23-46)50-24-13-14-27-52(50)60-56(51)44-18-7-2-8-19-44/h1-38H
InChIKeyKLJVBLBBVLVKDT-UHFFFAOYSA-N
MW802.98 g/mol
LogP15.28
Rot. Bonds7

About 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 164723872) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID164723872
Molecular FormulaC59H38N4
Molecular Weight802.98 g/mol
Exact Mass802.31
IUPAC Name3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6c7ccc8c(-c9ccccc9)nc9ccccc9c8c7n(-c7ccccc7)c56)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C59H38N4/c1-5-16-39(17-6-1)40-28-32-42(33-29-40)53-38-54(62-59(61-53)45-20-9-3-10-21-45)43-34-30-41(31-35-43)47-25-15-26-48-49-36-37-51-55(58(49)63(57(47)48)46-22-11-4-12-23-46)50-24-13-14-27-52(50)60-56(51)44-18-7-2-8-19-44/h1-38H
InChIKeyKLJVBLBBVLVKDT-UHFFFAOYSA-N
XLogP15.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723983
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
7-phenyl-6-[2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551768
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
9-phenyl-14-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122211
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2,6-diphenylphenyl]-1,8-diphenylcarbazole
CID 169056002
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine;3-[4-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 158712117
3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]-6,10-diphenylphenanthridine;3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-6,10-diphenylphenanthridine;6,10-diphenyl-3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenanthridine
CID 157389008
7-phenyl-6-[4-[4-[6-phenyl-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551745

Frequently Asked Questions

What is the IUPAC name of 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 164723872) is 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6c7ccc8c(-c9ccccc9)nc9ccccc9c8c7n(-c7ccccc7)c56)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is KLJVBLBBVLVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-5-16-39(17-6-1)40-28-32-42(33-29-40)53-38-54(62-59(61-53)45-20-9-3-10-21-45)43-34-30-41(31-35-43)47-25-15-26-48-49-36-37-51-55(58(49)63(57(47)48)46-22-11-4-12-23-46)50-24-13-14-27-52(50)60-56(51)44-18-7-2-8-19-44/h1-38H.
What are the key properties of 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 164723872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).