12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C45H27N5O — CID 162701783

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8n(-c8ccccc8)c7c6oc5c43)n2)cc1
InChIInChI=1S/C45H27N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-38-23-13-11-21-32(38)34-25-27-36-35-26-24-33-31-20-10-12-22-37(31)49(30-18-8-3-9-19-30)39(33)41(35)51-42(36)40(34)50/h1-27H
InChIKeyUESWWHINHUYPPQ-UHFFFAOYSA-N
MW653.75 g/mol
LogP11.30
Rot. Bonds4

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 162701783) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
PubChem CID162701783
Molecular FormulaC45H27N5O
Molecular Weight653.75 g/mol
Exact Mass653.22
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8n(-c8ccccc8)c7c6oc5c43)n2)cc1
InChIInChI=1S/C45H27N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-38-23-13-11-21-32(38)34-25-27-36-35-26-24-33-31-20-10-12-22-37(31)49(30-18-8-3-9-19-30)39(33)41(35)51-42(36)40(34)50/h1-27H
InChIKeyUESWWHINHUYPPQ-UHFFFAOYSA-N
XLogP11.30
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

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6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
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9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
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12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701765
11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
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8-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-methyl-12-phenyl-[1]benzofuro[2,3-a]carbazole
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12-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701826
12-(4-phenylphenyl)-18-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
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9-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),21,23,25-tridecaene
CID 135232286

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 162701783) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8n(-c8ccccc8)c7c6oc5c43)n2)cc1.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The InChIKey is UESWWHINHUYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-38-23-13-11-21-32(38)34-25-27-36-35-26-24-33-31-20-10-12-22-37(31)49(30-18-8-3-9-19-30)39(33)41(35)51-42(36)40(34)50/h1-27H.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 653.75 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 162701783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).