2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one

C50H36N4O2 — CID 142288517

IUPAC2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3oc4ccccc4c(=O)c3c1)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C50H36N4O2/c1-4-16-33(5-2)52(34-17-8-6-9-18-34)37-25-27-43-46(30-37)54(36-26-28-49-41(29-36)50(55)39-22-13-15-24-48(39)56-49)47-32-44-40(31-45(47)51(43)3)38-21-12-14-23-42(38)53(44)35-19-10-7-11-20-35/h4-32H,1-2H2,3H3/b33-16+
InChIKeyBDPZLAZFPIPSCI-MHDJOFBISA-N
MW724.86 g/mol
LogP12.99
Rot. Bonds7

About 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one

2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one (PubChem CID 142288517) has the molecular formula C50H36N4O2 and a molecular weight of 724.86 g/mol. Its IUPAC name is 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one.

Molecular Properties

Compound Name2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one
PubChem CID142288517
Molecular FormulaC50H36N4O2
Molecular Weight724.86 g/mol
Exact Mass724.28
IUPAC Name2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3oc4ccccc4c(=O)c3c1)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C50H36N4O2/c1-4-16-33(5-2)52(34-17-8-6-9-18-34)37-25-27-43-46(30-37)54(36-26-28-49-41(29-36)50(55)39-22-13-15-24-48(39)56-49)47-32-44-40(31-45(47)51(43)3)38-21-12-14-23-42(38)53(44)35-19-10-7-11-20-35/h4-32H,1-2H2,3H3/b33-16+
InChIKeyBDPZLAZFPIPSCI-MHDJOFBISA-N
XLogP12.99
TPSA44.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one with MolForge

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Related Compounds

2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]-10,10-dimethylanthracen-9-one
CID 142288129
2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one
CID 142288449
3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288448
2-[9-(N-phenylanilino)-[1]benzofuro[3,2-b]carbazol-11-yl]xanthen-9-one
CID 142288898
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine
CID 144906978
3-[4-(2-carbazol-9-yl-7-phenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 142288913
4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 58536455
21-(9-phenylcarbazol-3-yl)-6,11-dioxa-21-azahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
CID 135130599
4-carbazol-9-yl-N-[(3E,5E)-6-carbazol-9-ylhexa-1,3,5-trien-3-yl]-N-(4-carbazol-9-ylphenyl)aniline
CID 163718884
6-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)xanthen-9-one
CID 146175933
2-(5-phenylindolo[3,2-b]carbazol-11-yl)chromeno[2,3-f][1,3]benzoxazol-10-one
CID 118531831
N-[4-[4-[9-[4-[(3Z)-2-methylidene-3-prop-2-enylideneindol-1-yl]phenyl]carbazol-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[(3E,5E)-6-(4-phenylphenyl)hexa-1,3,5-trien-3-yl]aniline
CID 58536424

Frequently Asked Questions

What is the IUPAC name of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one?
The IUPAC name of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one (CID 142288517) is 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one.
What is the SMILES notation for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one?
The canonical SMILES for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one is C=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)N(c1ccc3oc4ccccc4c(=O)c3c1)c1cc3c(cc1N2C)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one?
The InChIKey is BDPZLAZFPIPSCI-MHDJOFBISA-N. The full InChI is InChI=1S/C50H36N4O2/c1-4-16-33(5-2)52(34-17-8-6-9-18-34)37-25-27-43-46(30-37)54(36-26-28-49-41(29-36)50(55)39-22-13-15-24-48(39)56-49)47-32-44-40(31-45(47)51(43)3)38-21-12-14-23-42(38)53(44)35-19-10-7-11-20-35/h4-32H,1-2H2,3H3/b33-16+.
What are the key properties of 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one?
2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one has a molecular weight of 724.86 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one is sourced from PubChem (CID 142288517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).