4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene

C48H32N4O — CID 135234580

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene
SMILESC=Cc1c(/C=C\C)c2ccc3c4ccccc4c4c5ccccc5oc4c3c2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H32N4O/c1-3-16-35-38-28-27-37-34-23-11-12-24-36(34)42-39-25-13-14-26-41(39)53-45(42)43(37)44(38)52(40(35)4-2)33-22-15-21-32(29-33)48-50-46(30-17-7-5-8-18-30)49-47(51-48)31-19-9-6-10-20-31/h3-29H,2H2,1H3/b16-3-
InChIKeyYPAKIWGHSUCOOQ-XFQLMFQHSA-N
MW680.81 g/mol
LogP12.70
Rot. Bonds6

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene (PubChem CID 135234580) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene
PubChem CID135234580
Molecular FormulaC48H32N4O
Molecular Weight680.81 g/mol
Exact Mass680.26
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene
SMILESC=Cc1c(/C=C\C)c2ccc3c4ccccc4c4c5ccccc5oc4c3c2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H32N4O/c1-3-16-35-38-28-27-37-34-23-11-12-24-36(34)42-39-25-13-14-26-41(39)53-45(42)43(37)44(38)52(40(35)4-2)33-22-15-21-32(29-33)48-50-46(30-17-7-5-8-18-30)49-47(51-48)31-19-9-6-10-20-31/h3-29H,2H2,1H3/b16-3-
InChIKeyYPAKIWGHSUCOOQ-XFQLMFQHSA-N
XLogP12.70
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
2-[9-[4-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 167250612
1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole
CID 154985375
1-ethenyl-3-(3-phenylphenyl)-2-prop-1-enyl-[1]benzofuro[2,3-e]indole
CID 123383363
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634436
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139337904
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 155049857
12-[3-(4-naphtho[2,1-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 166915694
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenyl-1,3,5-triazine
CID 139338009
2-[3-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 139338040

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene (CID 135234580) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene is C=Cc1c(/C=C\C)c2ccc3c4ccccc4c4c5ccccc5oc4c3c2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene?
The InChIKey is YPAKIWGHSUCOOQ-XFQLMFQHSA-N. The full InChI is InChI=1S/C48H32N4O/c1-3-16-35-38-28-27-37-34-23-11-12-24-36(34)42-39-25-13-14-26-41(39)53-45(42)43(37)44(38)52(40(35)4-2)33-22-15-21-32(29-33)48-50-46(30-17-7-5-8-18-30)49-47(51-48)31-19-9-6-10-20-31/h3-29H,2H2,1H3/b16-3-.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene has a molecular weight of 680.81 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-ethenyl-6-[(Z)-prop-1-enyl]-24-oxa-4-azahexacyclo[15.7.0.02,10.03,7.011,16.018,23]tetracosa-1(17),2(10),3(7),5,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 135234580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).