8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene

C49H37N5 — CID 142370166

IUPAC8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
SMILESC=Cc1c(C=C)c(/C=C\C)n(-c2ccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5-c5nc6ccccc6c6cccc4c56)n3)cc2)c1/C=C\C
InChIInChI=1S/C49H37N5/c1-5-17-43-35(7-3)36(8-4)44(18-6-2)53(43)34-29-27-33(28-30-34)42-31-41(32-19-10-9-11-20-32)51-49(52-42)54-45-25-15-13-22-39(45)48-47-38(23-16-26-46(47)54)37-21-12-14-24-40(37)50-48/h5-31H,3-4H2,1-2H3/b17-5-,18-6-
InChIKeyXOEUDCNIURNYSX-OYUQAUEZSA-N
MW695.87 g/mol
LogP13.11
Rot. Bonds8

About 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene

8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene (PubChem CID 142370166) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
PubChem CID142370166
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene
SMILESC=Cc1c(C=C)c(/C=C\C)n(-c2ccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5-c5nc6ccccc6c6cccc4c56)n3)cc2)c1/C=C\C
InChIInChI=1S/C49H37N5/c1-5-17-43-35(7-3)36(8-4)44(18-6-2)53(43)34-29-27-33(28-30-34)42-31-41(32-19-10-9-11-20-32)51-49(52-42)54-45-25-15-13-22-39(45)48-47-38(23-16-26-46(47)54)37-21-12-14-24-40(37)50-48/h5-31H,3-4H2,1-2H3/b17-5-,18-6-
InChIKeyXOEUDCNIURNYSX-OYUQAUEZSA-N
XLogP13.11
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene with MolForge

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Related Compounds

6-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]-2-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 142370322
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
CID 129127682
1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
CID 145369569
15-[3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)indol-1-yl]-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 126695269
21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 145109986
3-ethenyl-10-phenyl-1-[4-phenyl-6-[3-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-2-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 167157398
14-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390552
4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146385654
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
10-(4,6-diphenylpyrimidin-2-yl)-2'-[9-(4-methylphenyl)carbazol-3-yl]spiro[acridine-9,9'-fluorene]
CID 118231877

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The IUPAC name of 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene (CID 142370166) is 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The canonical SMILES for 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene is C=Cc1c(C=C)c(/C=C\C)n(-c2ccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5-c5nc6ccccc6c6cccc4c56)n3)cc2)c1/C=C\C.
What is the InChIKey of 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
The InChIKey is XOEUDCNIURNYSX-OYUQAUEZSA-N. The full InChI is InChI=1S/C49H37N5/c1-5-17-43-35(7-3)36(8-4)44(18-6-2)53(43)34-29-27-33(28-30-34)42-31-41(32-19-10-9-11-20-32)51-49(52-42)54-45-25-15-13-22-39(45)48-47-38(23-16-26-46(47)54)37-21-12-14-24-40(37)50-48/h5-31H,3-4H2,1-2H3/b17-5-,18-6-.
What are the key properties of 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene?
8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 695.87 g/mol, XLogP of 13.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[3,4-bis(ethenyl)-2,5-bis[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]-6-phenylpyrimidin-2-yl]-8,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 142370166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).