29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene

C47H29N5O — CID 174284622

IUPAC29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene
SMILESC1=CC2C3c4c(cccc4N2c2ccccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)-c2ccccc2-n2c3c1c1c3ccccc3oc12
InChIInChI=1S/C47H29N5O/c1-3-14-28(15-4-1)44-48-45(29-16-5-2-6-17-29)50-46(49-44)32-19-8-11-23-36(32)51-37-24-13-21-31-30-18-7-10-22-35(30)52-43-34(26-27-38(51)42(43)41(31)37)40-33-20-9-12-25-39(33)53-47(40)52/h1-27,38,42H
InChIKeyAONBINAOZRCZON-UHFFFAOYSA-N
MW679.78 g/mol
LogP11.22
Rot. Bonds4

About 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene

29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene (PubChem CID 174284622) has the molecular formula C47H29N5O and a molecular weight of 679.78 g/mol. Its IUPAC name is 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene.

Molecular Properties

Compound Name29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene
PubChem CID174284622
Molecular FormulaC47H29N5O
Molecular Weight679.78 g/mol
Exact Mass679.24
IUPAC Name29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene
SMILESC1=CC2C3c4c(cccc4N2c2ccccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)-c2ccccc2-n2c3c1c1c3ccccc3oc12
InChIInChI=1S/C47H29N5O/c1-3-14-28(15-4-1)44-48-45(29-16-5-2-6-17-29)50-46(49-44)32-19-8-11-23-36(32)51-37-24-13-21-31-30-18-7-10-22-35(30)52-43-34(26-27-38(51)42(43)41(31)37)40-33-20-9-12-25-39(33)53-47(40)52/h1-27,38,42H
InChIKeyAONBINAOZRCZON-UHFFFAOYSA-N
XLogP11.22
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene with MolForge

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Related Compounds

24-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-15-phenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,18,20,22,26-undecaene
CID 145268651
4-[9-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174273028
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 174250140
4-[9-[2-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174273198
14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 146390368
9-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]carbazole
CID 176773398
9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 164821821
7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163770394
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-1,3-benzoxazole
CID 155444593
4-carbazol-9-yl-9-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 142537341
9-[2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]carbazole
CID 176607555
14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163474560

Frequently Asked Questions

What is the IUPAC name of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene?
The IUPAC name of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene (CID 174284622) is 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene.
What is the SMILES notation for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene?
The canonical SMILES for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene is C1=CC2C3c4c(cccc4N2c2ccccc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)-c2ccccc2-n2c3c1c1c3ccccc3oc12.
What is the InChIKey of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene?
The InChIKey is AONBINAOZRCZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O/c1-3-14-28(15-4-1)44-48-45(29-16-5-2-6-17-29)50-46(49-44)32-19-8-11-23-36(32)51-37-24-13-21-31-30-18-7-10-22-35(30)52-43-34(26-27-38(51)42(43)41(31)37)40-33-20-9-12-25-39(33)53-47(40)52/h1-27,38,42H.
What are the key properties of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene?
29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene has a molecular weight of 679.78 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11(28),12,16(21),17,19,22,24,26-dodecaene is sourced from PubChem (CID 174284622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).