ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene

C54H55N3 — CID 144645171

IUPACethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene
SMILESC/C=C\C=C/C.C=CC.CC.Cc1ccccc1C.c1ccc(-n2c3ccccc3c3cc4ccc5c(ccn5-c5ccc(-c6ccccn6)cc5)c4cc32)cc1
InChIInChI=1S/C35H23N3.C8H10.C6H10.C3H6.C2H6/c1-2-8-27(9-3-1)38-34-12-5-4-10-28(34)31-22-25-15-18-33-29(30(25)23-35(31)38)19-21-37(33)26-16-13-24(14-17-26)32-11-6-7-20-36-32;1-7-5-3-4-6-8(7)2;1-3-5-6-4-2;1-3-2;1-2/h1-23H;3-6H,1-2H3;3-6H,1-2H3;3H,1H2,2H3;1-2H3/b;;5-3-,6-4-;;
InChIKeyZYWDPXYFYBMJRI-GTJZRBBFSA-N
MW746.05 g/mol
LogP15.60
Rot. Bonds4

About ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene

ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene (PubChem CID 144645171) has the molecular formula C54H55N3 and a molecular weight of 746.05 g/mol. Its IUPAC name is ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene.

Molecular Properties

Compound Nameethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene
PubChem CID144645171
Molecular FormulaC54H55N3
Molecular Weight746.05 g/mol
Exact Mass745.44
IUPAC Nameethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene
SMILESC/C=C\C=C/C.C=CC.CC.Cc1ccccc1C.c1ccc(-n2c3ccccc3c3cc4ccc5c(ccn5-c5ccc(-c6ccccn6)cc5)c4cc32)cc1
InChIInChI=1S/C35H23N3.C8H10.C6H10.C3H6.C2H6/c1-2-8-27(9-3-1)38-34-12-5-4-10-28(34)31-22-25-15-18-33-29(30(25)23-35(31)38)19-21-37(33)26-16-13-24(14-17-26)32-11-6-7-20-36-32;1-7-5-3-4-6-8(7)2;1-3-5-6-4-2;1-3-2;1-2/h1-23H;3-6H,1-2H3;3-6H,1-2H3;3H,1H2,2H3;1-2H3/b;;5-3-,6-4-;;
InChIKeyZYWDPXYFYBMJRI-GTJZRBBFSA-N
XLogP15.60
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.05
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene with MolForge

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Related Compounds

20-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
CID 90222863
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
10,19-diphenyl-23-(3-pyridin-2-ylphenyl)-10,19,23-triazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,20-decaene
CID 90267588
(3Z)-penta-1,3-diene;18-phenyl-10-(6-phenyl-3-pyridinyl)-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene;prop-1-ene
CID 144645043
7-(3,5-diphenylphenyl)-20-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
CID 90223013
7-phenyl-14-(4-pyridin-3-ylphenyl)-7,14-diazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
CID 90223627
20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
CID 90223206
10-(2,6-dipyridin-2-yl-4-pyridinyl)-16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223602
3-(9-phenylcarbazol-3-yl)-9-[4-[6-(4-phenylphenyl)-2-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 176826323
1-(4,6-diphenyl-2-pyridinyl)-9-(4-pyridin-2-ylphenyl)pyrrolo[2,3-b]carbazole
CID 123499530
10-ethenyl-N-phenyl-5-(4-pyridin-2-ylphenyl)benzo[b]carbazol-9-amine
CID 144645188
7-phenyl-14-(2-phenylpyrimidin-5-yl)-7,14-diazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
CID 90223580

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene?
The IUPAC name of ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene (CID 144645171) is ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene.
What is the SMILES notation for ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene?
The canonical SMILES for ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene is C/C=C\C=C/C.C=CC.CC.Cc1ccccc1C.c1ccc(-n2c3ccccc3c3cc4ccc5c(ccn5-c5ccc(-c6ccccn6)cc5)c4cc32)cc1.
What is the InChIKey of ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene?
The InChIKey is ZYWDPXYFYBMJRI-GTJZRBBFSA-N. The full InChI is InChI=1S/C35H23N3.C8H10.C6H10.C3H6.C2H6/c1-2-8-27(9-3-1)38-34-12-5-4-10-28(34)31-22-25-15-18-33-29(30(25)23-35(31)38)19-21-37(33)26-16-13-24(14-17-26)32-11-6-7-20-36-32;1-7-5-3-4-6-8(7)2;1-3-5-6-4-2;1-3-2;1-2/h1-23H;3-6H,1-2H3;3-6H,1-2H3;3H,1H2,2H3;1-2H3/b;;5-3-,6-4-;;.
What are the key properties of ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene?
ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene has a molecular weight of 746.05 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4Z)-hexa-2,4-diene;20-phenyl-7-(4-pyridin-2-ylphenyl)-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;prop-1-ene;1,2-xylene is sourced from PubChem (CID 144645171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).